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BRD9185

CAT: 0926-HHD42029-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-HHD42029-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2057420-29-6
Smiles
CCCNC (=O) N1C (C (C1C#N) C2=CC=C (C=C2) C3=CC (=C (C=C3) C (F) (F) F) C (F) (F) F) CO
Molecular Formula
C23H21F6N3O2
Molecular Weight
485.4 g/mol
Controlled
No

Chemical Information

(2S,3S,4S)-3-(3',4'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CAS Number2057420-29-6
PubChem CID121596187
IUPAC Name(2S,3S,4S)-3-[4-[3,4-bis(trifluoromethyl)phenyl]phenyl]-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
Molecular FormulaC23H21F6N3O2
Molecular Weight485.4
XLogP4.6
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity756
SMILES
CCCNC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC(=C(C=C3)C(F)(F)F)C(F)(F)F)CO
InChI
InChI=1S/C23H21F6N3O2/c1-2-9-31-21(34)32-18(11-30)20(19(32)12-33)14-5-3-13(4-6-14)15-7-8-16(22(24,25)26)17(10-15)23(27,28)29/h3-8,10,18-20,33H,2,9,12H2,1H3,(H,31,34)/t18-,19-,20+/m1/s1
InChIKey
FYPZBZFXJUJJRA-AQNXPRMDSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S)-3-(3',4'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CAS: 2057420-29-6
CID: 121596187
Formula: C23H21F6N3O2
MW: 485.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.4
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass485.15379589
Monoisotopic Mass485.15379589
Topological Polar Surface Area76.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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