(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

C28H31F6N3O2 — CID 89037887

IUPAC(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
SMILESCC(=O)N1CC2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3C)[C@@H]2C1
InChIInChI=1S/C28H31F6N3O2/c1-16-7-5-6-8-23(16)25-24-15-36(18(3)38)14-19(24)9-10-37(25)26(39)35(4)17(2)20-11-21(27(29,30)31)13-22(12-20)28(32,33)34/h5-8,11-13,17,19,24-25H,9-10,14-15H2,1-4H3/t17?,19?,24-,25?/m1/s1
InChIKeyIMZQVWAZTJVJNJ-GOKIKPAPSA-N
MW555.56 g/mol
LogP6.69
Rot. Bonds3

About (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

(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 (PubChem CID 89037887) has the molecular formula C28H31F6N3O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89037887
Molecular FormulaC28H31F6N3O2
Molecular Weight555.56 g/mol
Exact Mass555.23
IUPAC Name(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
SMILESCC(=O)N1CC2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3C)[C@@H]2C1
InChIInChI=1S/C28H31F6N3O2/c1-16-7-5-6-8-23(16)25-24-15-36(18(3)38)14-19(24)9-10-37(25)26(39)35(4)17(2)20-11-21(27(29,30)31)13-22(12-20)28(32,33)34/h5-8,11-13,17,19,24-25H,9-10,14-15H2,1-4H3/t17?,19?,24-,25?/m1/s1
InChIKeyIMZQVWAZTJVJNJ-GOKIKPAPSA-N
XLogP6.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CC2CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is IMZQVWAZTJVJNJ-GOKIKPAPSA-N. The full InChI is InChI=1S/C28H31F6N3O2/c1-16-7-5-6-8-23(16)25-24-15-36(18(3)38)14-19(24)9-10-37(25)26(39)35(4)17(2)20-11-21(27(29,30)31)13-22(12-20)28(32,33)34/h5-8,11-13,17,19,24-25H,9-10,14-15H2,1-4H3/t17?,19?,24-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.56 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89037887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).