(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate

C32H39Cl2FN4O4 — CID 69146426

IUPAC(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4c(F)ccc(C)c4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C32H39Cl2FN4O4/c1-20-5-7-25(15-27(20)33)39(32(42)43-26-9-13-37(14-10-26)22(3)40)12-4-11-36-16-23-18-38(19-24(23)17-36)31(41)29-28(35)8-6-21(2)30(29)34/h5-8,15,23-24,26H,4,9-14,16-19H2,1-3H3
InChIKeyVYJRBPUJHFCICA-UHFFFAOYSA-N
MW633.59 g/mol
LogP5.80
Rot. Bonds7

About (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate

(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate (PubChem CID 69146426) has the molecular formula C32H39Cl2FN4O4 and a molecular weight of 633.59 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
PubChem CID69146426
Molecular FormulaC32H39Cl2FN4O4
Molecular Weight633.59 g/mol
Exact Mass632.23
IUPAC Name(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4c(F)ccc(C)c4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C32H39Cl2FN4O4/c1-20-5-7-25(15-27(20)33)39(32(42)43-26-9-13-37(14-10-26)22(3)40)12-4-11-36-16-23-18-38(19-24(23)17-36)31(41)29-28(35)8-6-21(2)30(29)34/h5-8,15,23-24,26H,4,9-14,16-19H2,1-3H3
InChIKeyVYJRBPUJHFCICA-UHFFFAOYSA-N
XLogP5.80
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?
The IUPAC name of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate (CID 69146426) is (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?
The canonical SMILES for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4c(F)ccc(C)c4Cl)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?
The InChIKey is VYJRBPUJHFCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2FN4O4/c1-20-5-7-25(15-27(20)33)39(32(42)43-26-9-13-37(14-10-26)22(3)40)12-4-11-36-16-23-18-38(19-24(23)17-36)31(41)29-28(35)8-6-21(2)30(29)34/h5-8,15,23-24,26H,4,9-14,16-19H2,1-3H3.
What are the key properties of (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate?
(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate has a molecular weight of 633.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 69146426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).