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

C21H24ClF4NO2 — CID 170578771

IUPAC(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCc1cc(O)c(F)c([C@@H](NC(=O)[C@@H]2CCC(F)(F)C2)C23CCC(F)(CC2)C3)c1Cl
InChIInChI=1S/C21H24ClF4NO2/c1-11-8-13(28)16(23)14(15(11)22)17(19-4-6-20(24,10-19)7-5-19)27-18(29)12-2-3-21(25,26)9-12/h8,12,17,28H,2-7,9-10H2,1H3,(H,27,29)/t12-,17-,19?,20?/m1/s1
InChIKeyAFPIOHQYNBQLKU-CLBQFNBQSA-N
MW433.87 g/mol
LogP5.76
Rot. Bonds4

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

(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 170578771) has the molecular formula C21H24ClF4NO2 and a molecular weight of 433.87 g/mol. Its IUPAC name is (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID170578771
Molecular FormulaC21H24ClF4NO2
Molecular Weight433.87 g/mol
Exact Mass433.14
IUPAC Name(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESCc1cc(O)c(F)c([C@@H](NC(=O)[C@@H]2CCC(F)(F)C2)C23CCC(F)(CC2)C3)c1Cl
InChIInChI=1S/C21H24ClF4NO2/c1-11-8-13(28)16(23)14(15(11)22)17(19-4-6-20(24,10-19)7-5-19)27-18(29)12-2-3-21(25,26)9-12/h8,12,17,28H,2-7,9-10H2,1H3,(H,27,29)/t12-,17-,19?,20?/m1/s1
InChIKeyAFPIOHQYNBQLKU-CLBQFNBQSA-N
XLogP5.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (CID 170578771) is (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is Cc1cc(O)c(F)c([C@@H](NC(=O)[C@@H]2CCC(F)(F)C2)C23CCC(F)(CC2)C3)c1Cl.
What is the InChIKey of (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is AFPIOHQYNBQLKU-CLBQFNBQSA-N. The full InChI is InChI=1S/C21H24ClF4NO2/c1-11-8-13(28)16(23)14(15(11)22)17(19-4-6-20(24,10-19)7-5-19)27-18(29)12-2-3-21(25,26)9-12/h8,12,17,28H,2-7,9-10H2,1H3,(H,27,29)/t12-,17-,19?,20?/m1/s1.
What are the key properties of (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?
(1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(S)-(2-chloro-6-fluoro-5-hydroxy-3-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 170578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).