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ML380

CAT: 0127-BUP13065-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13065-05Size:100 mg
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CAS Number
1627138-52-6
Synonyms
ML 380, ML-380
Purity
=98%
Smiles
CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2[nH]ncc2c1

Chemical Information

ML380
CAS Number1627138-52-6
PubChem CID71737672
IUPAC NameN-ethyl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.5
XLogP3.4
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity811
SMILES
CCN(CC1=CC=CC=C1C(F)(F)F)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NN=C4
InChI
InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
InChIKey
FJPQEOQGIZSLES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML380
CAS: 1627138-52-6
CID: 71737672
Formula: C23H25F3N4O3S
MW: 494.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass494.15994633
Monoisotopic Mass494.15994633
Topological Polar Surface Area94.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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