1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

C32H40Cl2N4O5S — CID 91376322

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccc(S(C)(=O)=O)cc4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C32H40Cl2N4O5S/c1-21-5-6-26(15-29(21)33)38(31(40)23-9-13-36(14-10-23)22(2)39)12-4-11-35-17-24-19-37(20-25(24)18-35)32(41)28-8-7-27(16-30(28)34)44(3,42)43/h5-8,15-16,23-25H,4,9-14,17-20H2,1-3H3
InChIKeyCHMSGLVXGZOSMZ-UHFFFAOYSA-N
MW663.67 g/mol
LogP4.39
Rot. Bonds8

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 91376322) has the molecular formula C32H40Cl2N4O5S and a molecular weight of 663.67 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
PubChem CID91376322
Molecular FormulaC32H40Cl2N4O5S
Molecular Weight663.67 g/mol
Exact Mass662.21
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccc(S(C)(=O)=O)cc4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C32H40Cl2N4O5S/c1-21-5-6-26(15-29(21)33)38(31(40)23-9-13-36(14-10-23)22(2)39)12-4-11-35-17-24-19-37(20-25(24)18-35)32(41)28-8-7-27(16-30(28)34)44(3,42)43/h5-8,15-16,23-25H,4,9-14,17-20H2,1-3H3
InChIKeyCHMSGLVXGZOSMZ-UHFFFAOYSA-N
XLogP4.39
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.67
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 90887857
1-acetyl-N-[3-[5-(2-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 91233200
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 91021281
N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 58782534
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 91419062
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 90752169
1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 91548059
(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
CID 69146849
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide
CID 90730983
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(6-fluoro-4H-1,3-benzodioxine-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 91090408
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 91079395
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-methylphenyl)sulfonylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 139989161

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 91376322) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccc(S(C)(=O)=O)cc4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The InChIKey is CHMSGLVXGZOSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N4O5S/c1-21-5-6-26(15-29(21)33)38(31(40)23-9-13-36(14-10-23)22(2)39)12-4-11-35-17-24-19-37(20-25(24)18-35)32(41)28-8-7-27(16-30(28)34)44(3,42)43/h5-8,15-16,23-25H,4,9-14,17-20H2,1-3H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 663.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 91376322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).