CCG-100602

CAT: 0926-HYB11388-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-HYB11388-02Size:100 mg

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

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CAS Number

1207113-88-9

Smiles

C1CC (CNC1) C (=O) N (C2=CC=C (C=C2) Cl) C (=O) C3=CC (=CC (=C3) C (F) (F) F) C (F) (F) F

Molecular Formula

C21H17ClF6N2O2

Molecular Weight

478.8 g/mol

Controlled

Chemical Information

Ccg-100602

a Rho pathway inhibitor

CAS Number	1207113-88-9
PubChem CID	46190808
IUPAC Name	1-[3,5-bis(trifluoromethyl)benzoyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
Molecular Formula	C21H17ClF6N2O2
Molecular Weight	478.8
XLogP	5.1
Topological Polar Surface Area	49.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	32
Formal Charge	0
Complexity	656

SMILES

C1CC(CN(C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H17ClF6N2O2/c22-16-3-5-17(6-4-16)29-18(31)12-2-1-7-30(11-12)19(32)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h3-6,8-10,12H,1-2,7,11H2,(H,29,31)

InChIKey

MOQCFMZWVKQBAP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1207113-88-9

CID: 46190808

Formula: C21H17ClF6N2O2

MW: 478.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.8
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	478.0882745
Monoisotopic Mass	478.0882745
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	656
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CCG-100602

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