1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one

C30H34Cl2F3N3O2 — CID 87633186

IUPAC1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(C[C@H]3CC(N4CCCC4=O)CCC3(F)F)c(Cl)c2)cc1)N1CCN(CCF)CC1
InChIInChI=1S/C30H34Cl2F3N3O2/c31-26-16-22(20-3-5-21(6-4-20)29(40)37-14-12-36(11-9-33)13-15-37)17-27(32)25(26)19-23-18-24(7-8-30(23,34)35)38-10-1-2-28(38)39/h3-6,16-17,23-24H,1-2,7-15,18-19H2/t23-,24?/m1/s1
InChIKeyKEKYGSSGGZQMRG-MIHMCVIASA-N
MW596.52 g/mol
LogP6.36
Rot. Bonds7

About 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one

1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one (PubChem CID 87633186) has the molecular formula C30H34Cl2F3N3O2 and a molecular weight of 596.52 g/mol. Its IUPAC name is 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
PubChem CID87633186
Molecular FormulaC30H34Cl2F3N3O2
Molecular Weight596.52 g/mol
Exact Mass595.20
IUPAC Name1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
SMILESO=C(c1ccc(-c2cc(Cl)c(C[C@H]3CC(N4CCCC4=O)CCC3(F)F)c(Cl)c2)cc1)N1CCN(CCF)CC1
InChIInChI=1S/C30H34Cl2F3N3O2/c31-26-16-22(20-3-5-21(6-4-20)29(40)37-14-12-36(11-9-33)13-15-37)17-27(32)25(26)19-23-18-24(7-8-30(23,34)35)38-10-1-2-28(38)39/h3-6,16-17,23-24H,1-2,7-15,18-19H2/t23-,24?/m1/s1
InChIKeyKEKYGSSGGZQMRG-MIHMCVIASA-N
XLogP6.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
CID 68847856
(3S)-3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 87368109
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
3-cyclohexyl-1-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidine-2,2-dicarbonitrile
CID 141358069
1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride
CID 69467056
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
CID 68946493
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
(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one (CID 87633186) is 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(C[C@H]3CC(N4CCCC4=O)CCC3(F)F)c(Cl)c2)cc1)N1CCN(CCF)CC1.
What is the InChIKey of 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
The InChIKey is KEKYGSSGGZQMRG-MIHMCVIASA-N. The full InChI is InChI=1S/C30H34Cl2F3N3O2/c31-26-16-22(20-3-5-21(6-4-20)29(40)37-14-12-36(11-9-33)13-15-37)17-27(32)25(26)19-23-18-24(7-8-30(23,34)35)38-10-1-2-28(38)39/h3-6,16-17,23-24H,1-2,7-15,18-19H2/t23-,24?/m1/s1.
What are the key properties of 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one?
1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one has a molecular weight of 596.52 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2,6-dichloro-4-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 87633186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).