(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one

C31H35ClF4N2O2 — CID 162554241

IUPAC(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
SMILESCc1cc(-c2ccc(C(=O)N3CCC(C(F)(F)F)CC3)cc2)cc(Cl)c1C[C@@H]1CCN(C2CCC(F)CC2)C1=O
InChIInChI=1S/C31H35ClF4N2O2/c1-19-16-23(20-2-4-21(5-3-20)29(39)37-13-11-24(12-14-37)31(34,35)36)18-28(32)27(19)17-22-10-15-38(30(22)40)26-8-6-25(33)7-9-26/h2-5,16,18,22,24-26H,6-15,17H2,1H3/t22-,25?,26?/m0/s1
InChIKeyCEPWVVCUFBTBCH-OIEGUCRUSA-N
MW579.08 g/mol
LogP7.40
Rot. Bonds5

About (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one

(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one (PubChem CID 162554241) has the molecular formula C31H35ClF4N2O2 and a molecular weight of 579.08 g/mol. Its IUPAC name is (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
PubChem CID162554241
Molecular FormulaC31H35ClF4N2O2
Molecular Weight579.08 g/mol
Exact Mass578.23
IUPAC Name(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
SMILESCc1cc(-c2ccc(C(=O)N3CCC(C(F)(F)F)CC3)cc2)cc(Cl)c1C[C@@H]1CCN(C2CCC(F)CC2)C1=O
InChIInChI=1S/C31H35ClF4N2O2/c1-19-16-23(20-2-4-21(5-3-20)29(39)37-13-11-24(12-14-37)31(34,35)36)18-28(32)27(19)17-22-10-15-38(30(22)40)26-8-6-25(33)7-9-26/h2-5,16,18,22,24-26H,6-15,17H2,1H3/t22-,25?,26?/m0/s1
InChIKeyCEPWVVCUFBTBCH-OIEGUCRUSA-N
XLogP7.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 66621816
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
4-[(3R)-3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 24852107
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
CID 67522818
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one (CID 162554241) is (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one is Cc1cc(-c2ccc(C(=O)N3CCC(C(F)(F)F)CC3)cc2)cc(Cl)c1C[C@@H]1CCN(C2CCC(F)CC2)C1=O.
What is the InChIKey of (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one?
The InChIKey is CEPWVVCUFBTBCH-OIEGUCRUSA-N. The full InChI is InChI=1S/C31H35ClF4N2O2/c1-19-16-23(20-2-4-21(5-3-20)29(39)37-13-11-24(12-14-37)31(34,35)36)18-28(32)27(19)17-22-10-15-38(30(22)40)26-8-6-25(33)7-9-26/h2-5,16,18,22,24-26H,6-15,17H2,1H3/t22-,25?,26?/m0/s1.
What are the key properties of (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one?
(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one has a molecular weight of 579.08 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 162554241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).