N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide

C23H20F3N3O2 — CID 177051161

About N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide

N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177051161) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177051161
• Molecular Formula: C23H20F3N3O2
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@H]1CCCc2nc(-c3ccnc(C4CC4)c3)oc21)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H20F3N3O2/c24-23(25,26)16-4-1-3-14(11-16)21(30)28-17-5-2-6-18-20(17)31-22(29-18)15-9-10-27-19(12-15)13-7-8-13/h1,3-4,9-13,17H,2,5-8H2,(H,28,30)/t17-/m0/s1
• InChIKey: PWXXAFOPAIVURK-KRWDZBQOSA-N
• XLogP: 5.44
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide (CID 177051161) is N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@H]1CCCc2nc(-c3ccnc(C4CC4)c3)oc21)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is PWXXAFOPAIVURK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)16-4-1-3-14(11-16)21(30)28-17-5-2-6-18-20(17)31-22(29-18)15-9-10-27-19(12-15)13-7-8-13/h1,3-4,9-13,17H,2,5-8H2,(H,28,30)/t17-/m0/s1.

What are the key properties of N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide?

N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 427.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177051161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).