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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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).