N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C28H28Cl2N2O4 — CID 167436527

IUPACN-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C)C2=O)cc1OC
InChIInChI=1S/C28H28Cl2N2O4/c1-17-23(16-32(28(17)34)15-18-4-13-24(35-2)25(14-18)36-3)27(33)31-26(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h4-14,17,23,26H,15-16H2,1-3H3,(H,31,33)
InChIKeyDMQZBFSWENXELO-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.51
Rot. Bonds8

About N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide

N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 167436527) has the molecular formula C28H28Cl2N2O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID167436527
Molecular FormulaC28H28Cl2N2O4
Molecular Weight527.45 g/mol
Exact Mass526.14
IUPAC NameN-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C)C2=O)cc1OC
InChIInChI=1S/C28H28Cl2N2O4/c1-17-23(16-32(28(17)34)15-18-4-13-24(35-2)25(14-18)36-3)27(33)31-26(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h4-14,17,23,26H,15-16H2,1-3H3,(H,31,33)
InChIKeyDMQZBFSWENXELO-UHFFFAOYSA-N
XLogP5.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 44777957
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473
1-benzyl-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 46527621
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide
CID 176929925

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 167436527) is N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide is COc1ccc(CN2CC(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C(C)C2=O)cc1OC.
What is the InChIKey of N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DMQZBFSWENXELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4/c1-17-23(16-32(28(17)34)15-18-4-13-24(35-2)25(14-18)36-3)27(33)31-26(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h4-14,17,23,26H,15-16H2,1-3H3,(H,31,33).
What are the key properties of N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 527.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-chlorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 167436527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).