N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide

C21H26ClF2NO2 — CID 170579097

IUPACN-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide
SMILESCc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)C2
InChIInChI=1S/C21H26ClF2NO2/c1-12-14(22)10-15(26)17(23)16(12)18(25-19(27)13-4-2-3-5-13)20-6-8-21(24,11-20)9-7-20/h10,13,18,26H,2-9,11H2,1H3,(H,25,27)/t18-,20?,21?/m1/s1
InChIKeyWQWAAMKCMSEQAJ-KMFTYDHNSA-N
MW397.89 g/mol
LogP5.51
Rot. Bonds4

About N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide

N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide (PubChem CID 170579097) has the molecular formula C21H26ClF2NO2 and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide
PubChem CID170579097
Molecular FormulaC21H26ClF2NO2
Molecular Weight397.89 g/mol
Exact Mass397.16
IUPAC NameN-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide
SMILESCc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)C2
InChIInChI=1S/C21H26ClF2NO2/c1-12-14(22)10-15(26)17(23)16(12)18(25-19(27)13-4-2-3-5-13)20-6-8-21(24,11-20)9-7-20/h10,13,18,26H,2-9,11H2,1H3,(H,25,27)/t18-,20?,21?/m1/s1
InChIKeyWQWAAMKCMSEQAJ-KMFTYDHNSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide?
The IUPAC name of N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide (CID 170579097) is N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide is Cc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)C2.
What is the InChIKey of N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide?
The InChIKey is WQWAAMKCMSEQAJ-KMFTYDHNSA-N. The full InChI is InChI=1S/C21H26ClF2NO2/c1-12-14(22)10-15(26)17(23)16(12)18(25-19(27)13-4-2-3-5-13)20-6-8-21(24,11-20)9-7-20/h10,13,18,26H,2-9,11H2,1H3,(H,25,27)/t18-,20?,21?/m1/s1.
What are the key properties of N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide?
N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide has a molecular weight of 397.89 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide is sourced from PubChem (CID 170579097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).