3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one

C30H31Cl2F5N2O2 — CID 73407558

IUPAC3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H31Cl2F5N2O2/c31-25-16-21(18-1-3-19(4-2-18)27(40)38-12-8-22(9-13-38)30(35,36)37)17-26(32)24(25)15-20-7-14-39(28(20)41)23-5-10-29(33,34)11-6-23/h1-4,16-17,20,22-23H,5-15H2
InChIKeyVHAPGXKAPDCEOC-UHFFFAOYSA-N
MW617.49 g/mol
LogP8.04
Rot. Bonds5

About 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one

3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one (PubChem CID 73407558) has the molecular formula C30H31Cl2F5N2O2 and a molecular weight of 617.49 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
PubChem CID73407558
Molecular FormulaC30H31Cl2F5N2O2
Molecular Weight617.49 g/mol
Exact Mass616.17
IUPAC Name3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H31Cl2F5N2O2/c31-25-16-21(18-1-3-19(4-2-18)27(40)38-12-8-22(9-13-38)30(35,36)37)17-26(32)24(25)15-20-7-14-39(28(20)41)23-5-10-29(33,34)11-6-23/h1-4,16-17,20,22-23H,5-15H2
InChIKeyVHAPGXKAPDCEOC-UHFFFAOYSA-N
XLogP8.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.49
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
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
(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
CID 162554241
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
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
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one (CID 73407558) is 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCC(F)(F)CC4)C3=O)c(Cl)c2)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The InChIKey is VHAPGXKAPDCEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F5N2O2/c31-25-16-21(18-1-3-19(4-2-18)27(40)38-12-8-22(9-13-38)30(35,36)37)17-26(32)24(25)15-20-7-14-39(28(20)41)23-5-10-29(33,34)11-6-23/h1-4,16-17,20,22-23H,5-15H2.
What are the key properties of 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one has a molecular weight of 617.49 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 73407558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).