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

C35H40ClF3N6O4 — CID 69146682

IUPAC(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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(-c5ccccc5)c4C(F)(F)F)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H40ClF3N6O4/c1-23-9-10-28(17-31(23)36)44(34(48)49-29-11-15-42(16-12-29)24(2)46)14-6-13-41-19-25-21-43(22-26(25)20-41)33(47)30-18-40-45(32(30)35(37,38)39)27-7-4-3-5-8-27/h3-5,7-10,17-18,25-26,29H,6,11-16,19-22H2,1-2H3
InChIKeyBWBQRIDHOXIFOJ-UHFFFAOYSA-N
MW701.19 g/mol
LogP5.90
Rot. Bonds8

About (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69146682) has the molecular formula C35H40ClF3N6O4 and a molecular weight of 701.19 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69146682
Molecular FormulaC35H40ClF3N6O4
Molecular Weight701.19 g/mol
Exact Mass700.28
IUPAC Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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(-c5ccccc5)c4C(F)(F)F)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H40ClF3N6O4/c1-23-9-10-28(17-31(23)36)44(34(48)49-29-11-15-42(16-12-29)24(2)46)14-6-13-41-19-25-21-43(22-26(25)20-41)33(47)30-18-40-45(32(30)35(37,38)39)27-7-4-3-5-8-27/h3-5,7-10,17-18,25-26,29H,6,11-16,19-22H2,1-2H3
InChIKeyBWBQRIDHOXIFOJ-UHFFFAOYSA-N
XLogP5.90
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.19
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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-phenyl-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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69146682) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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-phenyl-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-phenyl-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(-c5ccccc5)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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is BWBQRIDHOXIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClF3N6O4/c1-23-9-10-28(17-31(23)36)44(34(48)49-29-11-15-42(16-12-29)24(2)46)14-6-13-41-19-25-21-43(22-26(25)20-41)33(47)30-18-40-45(32(30)35(37,38)39)27-7-4-3-5-8-27/h3-5,7-10,17-18,25-26,29H,6,11-16,19-22H2,1-2H3.
What are the key properties of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-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-phenyl-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 701.19 g/mol, XLogP of 5.90, 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-phenyl-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 69146682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).