2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C31H31F6N3O — CID 11421810

IUPAC2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CC2CN(Cc3ccccc3)CC2C1c1ccccc1
InChIInChI=1S/C31H31F6N3O/c1-20(23-13-25(30(32,33)34)15-26(14-23)31(35,36)37)38(2)29(41)40-18-24-17-39(16-21-9-5-3-6-10-21)19-27(24)28(40)22-11-7-4-8-12-22/h3-15,20,24,27-28H,16-19H2,1-2H3
InChIKeyCXPCBVSFYXASTH-UHFFFAOYSA-N
MW575.60 g/mol
LogP7.64
Rot. Bonds5

About 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 11421810) has the molecular formula C31H31F6N3O and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID11421810
Molecular FormulaC31H31F6N3O
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CC2CN(Cc3ccccc3)CC2C1c1ccccc1
InChIInChI=1S/C31H31F6N3O/c1-20(23-13-25(30(32,33)34)15-26(14-23)31(35,36)37)38(2)29(41)40-18-24-17-39(16-21-9-5-3-6-10-21)19-27(24)28(40)22-11-7-4-8-12-22/h3-15,20,24,27-28H,16-19H2,1-2H3
InChIKeyCXPCBVSFYXASTH-UHFFFAOYSA-N
XLogP7.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
1-methyl-3-(R)-[4,4-Bis-(4-fluoro-phenyl)-2-oxo-imidazolidin-1-yl]-1-phenethyl-pyrrolidinium
CID 16664965
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenylpyrrolidine-1-carboxamide
CID 6102825
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51003118
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51003119
1-[2-(1,3-Dihydroisoindol-2-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]imidazolidin-2-one
CID 45272425
2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134792807
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 44215754
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 44215755

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 11421810) is 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CC2CN(Cc3ccccc3)CC2C1c1ccccc1.
What is the InChIKey of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is CXPCBVSFYXASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O/c1-20(23-13-25(30(32,33)34)15-26(14-23)31(35,36)37)38(2)29(41)40-18-24-17-39(16-21-9-5-3-6-10-21)19-27(24)28(40)22-11-7-4-8-12-22/h3-15,20,24,27-28H,16-19H2,1-2H3.
What are the key properties of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 11421810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).