4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide

C27H33Cl2N3O3 — CID 66671800

IUPAC4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(C)C)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-17(2)35-22-6-4-18(5-7-22)20-15-24(28)23(25(29)16-20)14-19-8-13-32(26(19)33)21-9-11-31(12-10-21)27(34)30-3/h4-7,15-17,19,21H,8-14H2,1-3H3,(H,30,34)
InChIKeyFXCOPNPNUHWSTQ-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.64
Rot. Bonds6

About 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide

4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 66671800) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
PubChem CID66671800
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(C)C)cc4)cc3Cl)C2=O)CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-17(2)35-22-6-4-18(5-7-22)20-15-24(28)23(25(29)16-20)14-19-8-13-32(26(19)33)21-9-11-31(12-10-21)27(34)30-3/h4-7,15-17,19,21H,8-14H2,1-3H3,(H,30,34)
InChIKeyFXCOPNPNUHWSTQ-UHFFFAOYSA-N
XLogP5.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 24852107
[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
CID 66671733
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
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
4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141189380
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
CID 67522818
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
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 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide (CID 66671800) is 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(N2CCC(Cc3c(Cl)cc(-c4ccc(OC(C)C)cc4)cc3Cl)C2=O)CC1.
What is the InChIKey of 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is FXCOPNPNUHWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-17(2)35-22-6-4-18(5-7-22)20-15-24(28)23(25(29)16-20)14-19-8-13-32(26(19)33)21-9-11-31(12-10-21)27(34)30-3/h4-7,15-17,19,21H,8-14H2,1-3H3,(H,30,34).
What are the key properties of 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide?
4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).