N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide

C35H30ClF2N3O4 — CID 10009182

About N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide

N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (PubChem CID 10009182) has the molecular formula C35H30ClF2N3O4 and a molecular weight of 630.09 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• PubChem CID: 10009182
• Molecular Formula: C35H30ClF2N3O4
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.19
• IUPAC Name: N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• SMILES: CCCCC(NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C35H30ClF2N3O4/c1-2-3-13-29(32(42)35-41-28-14-6-7-15-31(28)45-35)39-34(44)30(20-24-26(37)11-8-12-27(24)38)40-33(43)22-18-16-21(17-19-22)23-9-4-5-10-25(23)36/h4-12,14-19,29-30H,2-3,13,20H2,1H3,(H,39,44)(H,40,43)
• InChIKey: LHKPLPMMUHSXBU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The IUPAC name of N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (CID 10009182) is N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide.

What is the SMILES notation for N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The canonical SMILES for N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is CCCCC(NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The InChIKey is LHKPLPMMUHSXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF2N3O4/c1-2-3-13-29(32(42)35-41-28-14-6-7-15-31(28)45-35)39-34(44)30(20-24-26(37)11-8-12-27(24)38)40-33(43)22-18-16-21(17-19-22)23-9-4-5-10-25(23)36/h4-12,14-19,29-30H,2-3,13,20H2,1H3,(H,39,44)(H,40,43).

What are the key properties of N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide has a molecular weight of 630.09 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is sourced from PubChem (CID 10009182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).