N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide

C30H30F6N2O3 — CID 89174335

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide (PubChem CID 89174335) has the molecular formula C30H30F6N2O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide
• PubChem CID: 89174335
• Molecular Formula: C30H30F6N2O3
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide
• SMILES: CCCC(CC#CCc1ccc2oc(=O)n(C)c2c1)(CC1CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F6N2O3/c1-3-11-28(17-20-7-8-20,12-5-4-6-19-9-10-25-24(15-19)38(2)27(40)41-25)26(39)37-18-21-13-22(29(31,32)33)16-23(14-21)30(34,35)36/h9-10,13-16,20H,3,6-8,11-12,17-18H2,1-2H3,(H,37,39)
• InChIKey: JFAUURDABRQIIC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide (CID 89174335) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide is CCCC(CC#CCc1ccc2oc(=O)n(C)c2c1)(CC1CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide?

The InChIKey is JFAUURDABRQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O3/c1-3-11-28(17-20-7-8-20,12-5-4-6-19-9-10-25-24(15-19)38(2)27(40)41-25)26(39)37-18-21-13-22(29(31,32)33)16-23(14-21)30(34,35)36/h9-10,13-16,20H,3,6-8,11-12,17-18H2,1-2H3,(H,37,39).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide has a molecular weight of 580.57 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclopropylmethyl)-6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-propylhex-4-ynamide is sourced from PubChem (CID 89174335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).