3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C35H35F2N5O5 — CID 23526617

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526617) has the molecular formula C35H35F2N5O5 and a molecular weight of 643.69 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 23526617
• Molecular Formula: C35H35F2N5O5
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.26
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• SMILES: CC(C)c1noc(-c2cccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)c2)n1
• InChI: InChI=1S/C35H35F2N5O5/c1-22(2)30-40-32(47-41-30)27-9-6-10-28(19-27)39-34(46)42(29-17-15-25(16-18-29)24-7-4-3-5-8-24)20-23-11-13-26(14-12-23)31(43)38-21-35(36,37)33(44)45/h6-7,9-19,22H,3-5,8,20-21H2,1-2H3,(H,38,43)(H,39,46)(H,44,45)
• InChIKey: DVDLFDVTYINUOX-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 137.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526617) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CC(C)c1noc(-c2cccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)c2)n1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is DVDLFDVTYINUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O5/c1-22(2)30-40-32(47-41-30)27-9-6-10-28(19-27)39-34(46)42(29-17-15-25(16-18-29)24-7-4-3-5-8-24)20-23-11-13-26(14-12-23)31(43)38-21-35(36,37)33(44)45/h6-7,9-19,22H,3-5,8,20-21H2,1-2H3,(H,38,43)(H,39,46)(H,44,45).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 643.69 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).