N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide

C22H29ClFNO2 — CID 170579024

IUPACN-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide
SMILESCc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(CC1)CC2
InChIInChI=1S/C22H29ClFNO2/c1-13-16(23)12-17(26)19(24)18(13)20(25-21(27)15-4-2-3-5-15)22-9-6-14(7-10-22)8-11-22/h12,14-15,20,26H,2-11H2,1H3,(H,25,27)/t14?,20-,22?/m1/s1
InChIKeyYZCNVRPDSHSRKR-ZWZMAAFHSA-N
MW393.93 g/mol
LogP5.81
Rot. Bonds4

About N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide

N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide (PubChem CID 170579024) has the molecular formula C22H29ClFNO2 and a molecular weight of 393.93 g/mol. Its IUPAC name is N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide
PubChem CID170579024
Molecular FormulaC22H29ClFNO2
Molecular Weight393.93 g/mol
Exact Mass393.19
IUPAC NameN-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide
SMILESCc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(CC1)CC2
InChIInChI=1S/C22H29ClFNO2/c1-13-16(23)12-17(26)19(24)18(13)20(25-21(27)15-4-2-3-5-15)22-9-6-14(7-10-22)8-11-22/h12,14-15,20,26H,2-11H2,1H3,(H,25,27)/t14?,20-,22?/m1/s1
InChIKeyYZCNVRPDSHSRKR-ZWZMAAFHSA-N
XLogP5.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.93
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide?
The IUPAC name of N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide (CID 170579024) is N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide is Cc1c(Cl)cc(O)c(F)c1[C@@H](NC(=O)C1CCCC1)C12CCC(CC1)CC2.
What is the InChIKey of N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide?
The InChIKey is YZCNVRPDSHSRKR-ZWZMAAFHSA-N. The full InChI is InChI=1S/C22H29ClFNO2/c1-13-16(23)12-17(26)19(24)18(13)20(25-21(27)15-4-2-3-5-15)22-9-6-14(7-10-22)8-11-22/h12,14-15,20,26H,2-11H2,1H3,(H,25,27)/t14?,20-,22?/m1/s1.
What are the key properties of N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide?
N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide has a molecular weight of 393.93 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide is sourced from PubChem (CID 170579024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).