(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide

C27H30F6N4O2 — CID 25171009

IUPAC(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(N)=O)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N4O2/c1-15-6-4-5-7-19(15)23-21-14-36(24(34)38)13-17(21)10-11-37(23)25(39)35(3)16(2)20-9-8-18(26(28,29)30)12-22(20)27(31,32)33/h4-9,12,16-17,21,23H,10-11,13-14H2,1-3H3,(H2,34,38)/t16?,17?,21-,23+/m1/s1
InChIKeyYZKGRSUNZKYRSI-YBWWRTOPSA-N
MW556.55 g/mol
LogP6.22
Rot. Bonds3

About (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide

(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide (PubChem CID 25171009) has the molecular formula C27H30F6N4O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide
PubChem CID25171009
Molecular FormulaC27H30F6N4O2
Molecular Weight556.55 g/mol
Exact Mass556.23
IUPAC Name(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(N)=O)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H30F6N4O2/c1-15-6-4-5-7-19(15)23-21-14-36(24(34)38)13-17(21)10-11-37(23)25(39)35(3)16(2)20-9-8-18(26(28,29)30)12-22(20)27(31,32)33/h4-9,12,16-17,21,23H,10-11,13-14H2,1-3H3,(H2,34,38)/t16?,17?,21-,23+/m1/s1
InChIKeyYZKGRSUNZKYRSI-YBWWRTOPSA-N
XLogP6.22
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide with MolForge

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Related Compounds

(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 25171420
(3aS,4R)-2-acetyl-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 25172050
(3aS)-2-acetyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037887
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037867
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
7-(hydroxymethyl)-N-methyl-1-(2-methylphenyl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156747
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
(2R,3S)-3-(azetidin-1-ylmethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 91048882

Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide?
The IUPAC name of (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide (CID 25171009) is (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide.
What is the SMILES notation for (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide?
The canonical SMILES for (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide is Cc1ccccc1[C@H]1[C@@H]2CN(C(N)=O)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide?
The InChIKey is YZKGRSUNZKYRSI-YBWWRTOPSA-N. The full InChI is InChI=1S/C27H30F6N4O2/c1-15-6-4-5-7-19(15)23-21-14-36(24(34)38)13-17(21)10-11-37(23)25(39)35(3)16(2)20-9-8-18(26(28,29)30)12-22(20)27(31,32)33/h4-9,12,16-17,21,23H,10-11,13-14H2,1-3H3,(H2,34,38)/t16?,17?,21-,23+/m1/s1.
What are the key properties of (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide?
(3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide has a molecular weight of 556.55 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-5-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 25171009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).