(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

C28H30F7N3O2 — CID 25172050

IUPAC(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
SMILESCC(=O)N1CC2CCN(C(=O)N(C)C(C)c3ccc(C(F)(F)F)cc3C(F)(F)F)[C@@H](c3ccc(F)cc3C)[C@@H]2C1
InChIInChI=1S/C28H30F7N3O2/c1-15-11-20(29)6-8-21(15)25-23-14-37(17(3)39)13-18(23)9-10-38(25)26(40)36(4)16(2)22-7-5-19(27(30,31)32)12-24(22)28(33,34)35/h5-8,11-12,16,18,23,25H,9-10,13-14H2,1-4H3/t16?,18?,23-,25+/m1/s1
InChIKeyWDOKHIHIZPMBRZ-CAMNOZOKSA-N
MW573.55 g/mol
LogP6.83
Rot. Bonds3

About (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

(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 (PubChem CID 25172050) has the molecular formula C28H30F7N3O2 and a molecular weight of 573.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25172050
Molecular FormulaC28H30F7N3O2
Molecular Weight573.55 g/mol
Exact Mass573.22
IUPAC Name(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
SMILESCC(=O)N1CC2CCN(C(=O)N(C)C(C)c3ccc(C(F)(F)F)cc3C(F)(F)F)[C@@H](c3ccc(F)cc3C)[C@@H]2C1
InChIInChI=1S/C28H30F7N3O2/c1-15-11-20(29)6-8-21(15)25-23-14-37(17(3)39)13-18(23)9-10-38(25)26(40)36(4)16(2)22-7-5-19(27(30,31)32)12-24(22)28(33,34)35/h5-8,11-12,16,18,23,25H,9-10,13-14H2,1-4H3/t16?,18?,23-,25+/m1/s1
InChIKeyWDOKHIHIZPMBRZ-CAMNOZOKSA-N
XLogP6.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CC2CCN(C(=O)N(C)C(C)c3ccc(C(F)(F)F)cc3C(F)(F)F)[C@@H](c3ccc(F)cc3C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is WDOKHIHIZPMBRZ-CAMNOZOKSA-N. The full InChI is InChI=1S/C28H30F7N3O2/c1-15-11-20(29)6-8-21(15)25-23-14-37(17(3)39)13-18(23)9-10-38(25)26(40)36(4)16(2)22-7-5-19(27(30,31)32)12-24(22)28(33,34)35/h5-8,11-12,16,18,23,25H,9-10,13-14H2,1-4H3/t16?,18?,23-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.55 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25172050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).