3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one

C28H32ClF2N3O3 — CID 66905522

IUPAC3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2ccc(CC3CCN(N4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCC(F)(F)CC1
InChIInChI=1S/C28H32ClF2N3O3/c29-25-18-21(19-1-3-20(4-2-19)26(36)32-15-10-28(30,31)11-16-32)5-6-22(25)17-23-7-14-34(27(23)37)33-12-8-24(35)9-13-33/h1-6,18,23-24,35H,7-17H2
InChIKeyWVRIKZAJZPOEOW-UHFFFAOYSA-N
MW532.03 g/mol
LogP4.64
Rot. Bonds5

About 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one

3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one (PubChem CID 66905522) has the molecular formula C28H32ClF2N3O3 and a molecular weight of 532.03 g/mol. Its IUPAC name is 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one
PubChem CID66905522
Molecular FormulaC28H32ClF2N3O3
Molecular Weight532.03 g/mol
Exact Mass531.21
IUPAC Name3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one
SMILESO=C(c1ccc(-c2ccc(CC3CCN(N4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCC(F)(F)CC1
InChIInChI=1S/C28H32ClF2N3O3/c29-25-18-21(19-1-3-20(4-2-19)26(36)32-15-10-28(30,31)11-16-32)5-6-22(25)17-23-7-14-34(27(23)37)33-12-8-24(35)9-13-33/h1-6,18,23-24,35H,7-17H2
InChIKeyWVRIKZAJZPOEOW-UHFFFAOYSA-N
XLogP4.64
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 66905271
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
[4-(4-fluoro-3-methylphenyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70288816
[4-[4-amino-3-(3-chlorophenyl)phenyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126602273
1-[3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-4-hydroxypiperidin-1-yl]pyrrolidin-2-one
CID 68946493
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
1-[4-(3,4-dichlorophenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68508237

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one?
The IUPAC name of 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one (CID 66905522) is 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one is O=C(c1ccc(-c2ccc(CC3CCN(N4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CCC(F)(F)CC1.
What is the InChIKey of 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one?
The InChIKey is WVRIKZAJZPOEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O3/c29-25-18-21(19-1-3-20(4-2-19)26(36)32-15-10-28(30,31)11-16-32)5-6-22(25)17-23-7-14-34(27(23)37)33-12-8-24(35)9-13-33/h1-6,18,23-24,35H,7-17H2.
What are the key properties of 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one?
3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one has a molecular weight of 532.03 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 66905522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).