N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide

C28H32F4N4O3 — CID 138670360

About N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide (PubChem CID 138670360) has the molecular formula C28H32F4N4O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 138670360
• Molecular Formula: C28H32F4N4O3
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide
• SMILES: Cc1nc2cc(C(=O)NC3CCC(F)(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)ccc2o1
• InChI: InChI=1S/C28H32F4N4O3/c1-18-33-23-16-20(2-4-24(23)39-18)26(37)34-21-6-10-27(29,11-7-21)12-15-36-13-8-19-3-5-25(35-22(19)9-14-36)38-17-28(30,31)32/h2-5,16,21H,6-15,17H2,1H3,(H,34,37)
• InChIKey: QCMGDJORQRDIOP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide (CID 138670360) is N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide is Cc1nc2cc(C(=O)NC3CCC(F)(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)CC3)ccc2o1.

What is the InChIKey of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide?

The InChIKey is QCMGDJORQRDIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O3/c1-18-33-23-16-20(2-4-24(23)39-18)26(37)34-21-6-10-27(29,11-7-21)12-15-36-13-8-19-3-5-25(35-22(19)9-14-36)38-17-28(30,31)32/h2-5,16,21H,6-15,17H2,1H3,(H,34,37).

What are the key properties of N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide?

N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 138670360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).