N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide

C22H28Cl2FNO2 — CID 170579018

IUPACN-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide
SMILESCc1c(O)cc(Cl)c(Cl)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C22H28Cl2FNO2/c1-13-16(27)12-15(23)18(24)17(13)19(26-20(28)14-4-2-3-5-14)21-6-9-22(25,10-7-21)11-8-21/h12,14,19,27H,2-11H2,1H3,(H,26,28)/t19-,21?,22?/m1/s1
InChIKeyNDVKLNDODXQNQY-JSRJAPPDSA-N
MW428.38 g/mol
LogP6.42
Rot. Bonds4

About N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide

N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide (PubChem CID 170579018) has the molecular formula C22H28Cl2FNO2 and a molecular weight of 428.38 g/mol. Its IUPAC name is N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide
PubChem CID170579018
Molecular FormulaC22H28Cl2FNO2
Molecular Weight428.38 g/mol
Exact Mass427.15
IUPAC NameN-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide
SMILESCc1c(O)cc(Cl)c(Cl)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)CC2
InChIInChI=1S/C22H28Cl2FNO2/c1-13-16(27)12-15(23)18(24)17(13)19(26-20(28)14-4-2-3-5-14)21-6-9-22(25,10-7-21)11-8-21/h12,14,19,27H,2-11H2,1H3,(H,26,28)/t19-,21?,22?/m1/s1
InChIKeyNDVKLNDODXQNQY-JSRJAPPDSA-N
XLogP6.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]cyclobutyl]carbamic acid
CID 170330238
(1S,3S,4S)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
CID 170330297
(1S,3S,4S)-3-acetamido-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-4-fluorocyclopentane-1-carboxamide
CID 170330299
3-amino-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclobutane-1-carboxamide
CID 170330485
3-[(S)-[[(1S,3S)-3-acetamidocyclohexanecarbonyl]amino]-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-4,5-dichloro-2-fluorophenolate
CID 170578659
(1S,3R,4R)-3-(acetamidomethyl)-N-[(S)-1-bicyclo[2.2.2]octanyl-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)methyl]-4-hydroxycyclopentane-1-carboxamide
CID 170578818
trans-(1R,3R)-3-acetamido-N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentane-1-carboxamide
CID 170578901
N-[(S)-1-bicyclo[2.2.2]octanyl-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)methyl]cyclopentanecarboxamide
CID 170579024
(1R)-3-acetamido-N-[(S)-(5-chloro-2-fluoro-3-hydroxy-4-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentane-1-carboxamide
CID 170579080
N-[(S)-(5-chloro-2-fluoro-3-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]cyclopentanecarboxamide
CID 170579097
(1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
CID 170579107
N-[(S)-(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]acetamide
CID 170579304

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide?
The IUPAC name of N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide (CID 170579018) is N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide is Cc1c(O)cc(Cl)c(Cl)c1[C@@H](NC(=O)C1CCCC1)C12CCC(F)(CC1)CC2.
What is the InChIKey of N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide?
The InChIKey is NDVKLNDODXQNQY-JSRJAPPDSA-N. The full InChI is InChI=1S/C22H28Cl2FNO2/c1-13-16(27)12-15(23)18(24)17(13)19(26-20(28)14-4-2-3-5-14)21-6-9-22(25,10-7-21)11-8-21/h12,14,19,27H,2-11H2,1H3,(H,26,28)/t19-,21?,22?/m1/s1.
What are the key properties of N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide?
N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide has a molecular weight of 428.38 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,3-dichloro-5-hydroxy-6-methylphenyl)-(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]cyclopentanecarboxamide is sourced from PubChem (CID 170579018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).