N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C25H26F5N5O4 — CID 177025783

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177025783) has the molecular formula C25H26F5N5O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177025783
• Molecular Formula: C25H26F5N5O4
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1nc2cc(C[C@H]3C[C@@H](C(F)(F)F)NC4OC43)ccc2o1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H26F5N5O4/c1-11-18(35-39-34-11)21(36)33-19(13-4-6-24(26,27)7-5-13)22-31-15-9-12(2-3-16(15)37-22)8-14-10-17(25(28,29)30)32-23-20(14)38-23/h2-3,9,13-14,17,19-20,23,32H,4-8,10H2,1H3,(H,33,36)/t14-,17-,19-,20?,23?/m0/s1
• InChIKey: VFWZIMSFWTXNNU-IYWLKXHNSA-N
• XLogP: 4.62
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 177025783) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2cc(C[C@H]3C[C@@H](C(F)(F)F)NC4OC43)ccc2o1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is VFWZIMSFWTXNNU-IYWLKXHNSA-N. The full InChI is InChI=1S/C25H26F5N5O4/c1-11-18(35-39-34-11)21(36)33-19(13-4-6-24(26,27)7-5-13)22-31-15-9-12(2-3-16(15)37-22)8-14-10-17(25(28,29)30)32-23-20(14)38-23/h2-3,9,13-14,17,19-20,23,32H,4-8,10H2,1H3,(H,33,36)/t14-,17-,19-,20?,23?/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 555.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[[(3S,5S)-3-(trifluoromethyl)-7-oxa-2-azabicyclo[4.1.0]heptan-5-yl]methyl]-1,3-benzoxazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177025783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).