(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C23H22F6N2O2 — CID 93018081

About (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 93018081) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 93018081
• Molecular Formula: C23H22F6N2O2
• Molecular Weight: 472.43 g/mol
• Exact Mass: 472.16
• IUPAC Name: (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1
• InChI: InChI=1S/C23H22F6N2O2/c1-13(2)15-3-5-19(6-4-15)30-21(33)16-9-20(32)31(12-16)11-14-7-17(22(24,25)26)10-18(8-14)23(27,28)29/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,30,33)/t16-/m1/s1
• InChIKey: NPJYTGOIYMYCNA-MRXNPFEDSA-N
• XLogP: 5.83
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 93018081) is (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1.

What is the InChIKey of (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The InChIKey is NPJYTGOIYMYCNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c1-13(2)15-3-5-19(6-4-15)30-21(33)16-9-20(32)31(12-16)11-14-7-17(22(24,25)26)10-18(8-14)23(27,28)29/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,30,33)/t16-/m1/s1.

What are the key properties of (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93018081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).