[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone

C22H29ClF2N2O2 — CID 110149106

IUPAC[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C22H29ClF2N2O2/c23-17-6-4-16(5-7-17)21(8-2-1-3-9-21)20(29)27-14-18(19(28)15-27)26-12-10-22(24,25)11-13-26/h4-7,18-19,28H,1-3,8-15H2/t18-,19-/m0/s1
InChIKeyUECWETACWASLJP-OALUTQOASA-N
MW426.94 g/mol
LogP3.84
Rot. Bonds3

About [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone

[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 110149106) has the molecular formula C22H29ClF2N2O2 and a molecular weight of 426.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID110149106
Molecular FormulaC22H29ClF2N2O2
Molecular Weight426.94 g/mol
Exact Mass426.19
IUPAC Name[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C22H29ClF2N2O2/c23-17-6-4-16(5-7-17)21(8-2-1-3-9-21)20(29)27-14-18(19(28)15-27)26-12-10-22(24,25)11-13-26/h4-7,18-19,28H,1-3,8-15H2/t18-,19-/m0/s1
InChIKeyUECWETACWASLJP-OALUTQOASA-N
XLogP3.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 120657064
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone
CID 70719580
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
[1-(4-chlorophenyl)cyclopentyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55642127
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110108383
tert-butyl (3S,4S)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 58451049
[1-(4-chlorophenyl)cyclopentyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153385

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone (CID 110149106) is [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(N1C[C@H](O)[C@@H](N2CCC(F)(F)CC2)C1)C1(c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is UECWETACWASLJP-OALUTQOASA-N. The full InChI is InChI=1S/C22H29ClF2N2O2/c23-17-6-4-16(5-7-17)21(8-2-1-3-9-21)20(29)27-14-18(19(28)15-27)26-12-10-22(24,25)11-13-26/h4-7,18-19,28H,1-3,8-15H2/t18-,19-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 426.94 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 110149106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).