IDO1-IN-18

CAT: 0607-BA7840-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA7840-5.1Size:1 mL (10 mM in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2328099-08-5

Form

A solid

Molecular Formula

C23H18F4N2O3

Molecular Weight

446.39

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Ido1-IN-18

CAS Number	2328099-08-5
PubChem CID	138609137
IUPAC Name	N-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
Molecular Formula	C23H18F4N2O3
Molecular Weight	446.4
XLogP	2.9
Topological Polar Surface Area	71.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	642

SMILES

C1C(CO1)(C2=CC=C(C=C2)C3=CN=C(C=C3CO)C(F)(F)F)C(=O)NC4=CC=C(C=C4)F

InChI

InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)

InChIKey

KTZHBUHZJXHRMG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2328099-08-5

CID: 138609137

Formula: C23H18F4N2O3

MW: 446.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	446.4
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	446.12535509
Monoisotopic Mass	446.12535509
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	642
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes