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

C23H19F4N3O3 — CID 177050723

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

N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 177050723) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 177050723
• Molecular Formula: C23H19F4N3O3
• Molecular Weight: 461.42 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide
• SMILES: O=C(N[C@H]1CCCc2nc(-c3cc(C4CC4)ncc3F)oc21)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C23H19F4N3O3/c24-16-11-28-19(12-7-8-12)10-15(16)22-30-18-6-2-5-17(20(18)32-22)29-21(31)13-3-1-4-14(9-13)33-23(25,26)27/h1,3-4,9-12,17H,2,5-8H2,(H,29,31)/t17-/m0/s1
• InChIKey: MILWFXMCKZHTSG-KRWDZBQOSA-N
• XLogP: 5.46
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.42
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide (CID 177050723) is N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide is O=C(N[C@H]1CCCc2nc(-c3cc(C4CC4)ncc3F)oc21)c1cccc(OC(F)(F)F)c1.

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

The InChIKey is MILWFXMCKZHTSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c24-16-11-28-19(12-7-8-12)10-15(16)22-30-18-6-2-5-17(20(18)32-22)29-21(31)13-3-1-4-14(9-13)33-23(25,26)27/h1,3-4,9-12,17H,2,5-8H2,(H,29,31)/t17-/m0/s1.

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

N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 461.42 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 177050723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).