(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide

C27H29F7N4O3 — CID 73265456

About (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide

(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide (PubChem CID 73265456) has the molecular formula C27H29F7N4O3 and a molecular weight of 590.54 g/mol. Its IUPAC name is (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
• PubChem CID: 73265456
• Molecular Formula: C27H29F7N4O3
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.21
• IUPAC Name: (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
• SMILES: CN(C(=O)N(C)[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F7N4O3/c1-36(21-12-17(26(29,30)31)11-18(13-21)27(32,33)34)25(40)37(2)23-15-38(24(39)35-20-7-9-41-10-8-20)14-22(23)16-3-5-19(28)6-4-16/h3-6,11-13,20,22-23H,7-10,14-15H2,1-2H3,(H,35,39)/t22-,23+/m0/s1
• InChIKey: OUYSLNGQLIIZQC-XZOQPEGZSA-N
• XLogP: 5.71
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide (CID 73265456) is (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide is CN(C(=O)N(C)[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?

The InChIKey is OUYSLNGQLIIZQC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29F7N4O3/c1-36(21-12-17(26(29,30)31)11-18(13-21)27(32,33)34)25(40)37(2)23-15-38(24(39)35-20-7-9-41-10-8-20)14-22(23)16-3-5-19(28)6-4-16/h3-6,11-13,20,22-23H,7-10,14-15H2,1-2H3,(H,35,39)/t22-,23+/m0/s1.

What are the key properties of (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?

(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 73265456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).