1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

C27H22F9N3O2 — CID 74380404

About 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one

1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (PubChem CID 74380404) has the molecular formula C27H22F9N3O2 and a molecular weight of 591.47 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
• PubChem CID: 74380404
• Molecular Formula: C27H22F9N3O2
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.16
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one
• SMILES: CC(C)(NC1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C27H22F9N3O2/c1-24(2,17-6-11-22(37-14-17)26(31,32)33)38-20-13-21(15-4-3-5-16(12-15)25(28,29)30)39(23(20)40)18-7-9-19(10-8-18)41-27(34,35)36/h3-12,14,20-21,38H,13H2,1-2H3
• InChIKey: YAKWLOVAJSWGEU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?

The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one (CID 74380404) is 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?

The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is CC(C)(NC1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?

The InChIKey is YAKWLOVAJSWGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N3O2/c1-24(2,17-6-11-22(37-14-17)26(31,32)33)38-20-13-21(15-4-3-5-16(12-15)25(28,29)30)39(23(20)40)18-7-9-19(10-8-18)41-27(34,35)36/h3-12,14,20-21,38H,13H2,1-2H3.

What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one?

1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one has a molecular weight of 591.47 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-2-one is sourced from PubChem (CID 74380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).