4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide

C28H29F4N3O4 — CID 70828401

About 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide

4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide (PubChem CID 70828401) has the molecular formula C28H29F4N3O4 and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 70828401
• Molecular Formula: C28H29F4N3O4
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.21
• IUPAC Name: 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide
• SMILES: O=C(CN1CCC(CC2CC2)(C(=O)NCc2cc(CF)cc(C(F)(F)F)c2)CC1)c1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C28H29F4N3O4/c29-14-18-9-19(11-21(10-18)28(30,31)32)15-33-25(37)27(13-17-1-2-17)5-7-35(8-6-27)16-23(36)20-3-4-24-22(12-20)34-26(38)39-24/h3-4,9-12,17H,1-2,5-8,13-16H2,(H,33,37)(H,34,38)
• InChIKey: VKSNYVDIMDFLIX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide (CID 70828401) is 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide is O=C(CN1CCC(CC2CC2)(C(=O)NCc2cc(CF)cc(C(F)(F)F)c2)CC1)c1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is VKSNYVDIMDFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O4/c29-14-18-9-19(11-21(10-18)28(30,31)32)15-33-25(37)27(13-17-1-2-17)5-7-35(8-6-27)16-23(36)20-3-4-24-22(12-20)34-26(38)39-24/h3-4,9-12,17H,1-2,5-8,13-16H2,(H,33,37)(H,34,38).

What are the key properties of 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide?

4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 70828401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).