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

C36H42ClF3N6O4 — CID 69150226

IUPAC(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4cnn(-c5ccc(C)cc5)c4C(F)(F)F)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C36H42ClF3N6O4/c1-23-5-8-28(9-6-23)46-33(36(38,39)40)31(18-41-46)34(48)44-21-26-19-42(20-27(26)22-44)13-4-14-45(29-10-7-24(2)32(37)17-29)35(49)50-30-11-15-43(16-12-30)25(3)47/h5-10,17-18,26-27,30H,4,11-16,19-22H2,1-3H3
InChIKeyPHEXLWXUBKNRFY-UHFFFAOYSA-N
MW715.22 g/mol
LogP6.21
Rot. Bonds8

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

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69150226) has the molecular formula C36H42ClF3N6O4 and a molecular weight of 715.22 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69150226
Molecular FormulaC36H42ClF3N6O4
Molecular Weight715.22 g/mol
Exact Mass714.29
IUPAC Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4cnn(-c5ccc(C)cc5)c4C(F)(F)F)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C36H42ClF3N6O4/c1-23-5-8-28(9-6-23)46-33(36(38,39)40)31(18-41-46)34(48)44-21-26-19-42(20-27(26)22-44)13-4-14-45(29-10-7-24(2)32(37)17-29)35(49)50-30-11-15-43(16-12-30)25(3)47/h5-10,17-18,26-27,30H,4,11-16,19-22H2,1-3H3
InChIKeyPHEXLWXUBKNRFY-UHFFFAOYSA-N
XLogP6.21
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.22
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69150226) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The canonical SMILES for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4cnn(-c5ccc(C)cc5)c4C(F)(F)F)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is PHEXLWXUBKNRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF3N6O4/c1-23-5-8-28(9-6-23)46-33(36(38,39)40)31(18-41-46)34(48)44-21-26-19-42(20-27(26)22-44)13-4-14-45(29-10-7-24(2)32(37)17-29)35(49)50-30-11-15-43(16-12-30)25(3)47/h5-10,17-18,26-27,30H,4,11-16,19-22H2,1-3H3.
What are the key properties of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 715.22 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69150226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).