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

C34H28ClF2N3O4 — CID 10483926

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

N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (PubChem CID 10483926) has the molecular formula C34H28ClF2N3O4 and a molecular weight of 616.06 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-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-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• PubChem CID: 10483926
• Molecular Formula: C34H28ClF2N3O4
• Molecular Weight: 616.06 g/mol
• Exact Mass: 615.17
• IUPAC Name: N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide
• SMILES: CCCC(NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C34H28ClF2N3O4/c1-2-8-28(31(41)34-40-27-13-5-6-14-30(27)44-34)38-33(43)29(19-23-25(36)11-7-12-26(23)37)39-32(42)21-17-15-20(16-18-21)22-9-3-4-10-24(22)35/h3-7,9-18,28-29H,2,8,19H2,1H3,(H,38,43)(H,39,42)
• InChIKey: WPKSETXWYDXOIB-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.06
LogP ≤ 5	6.94
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-oxopentan-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-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide (CID 10483926) is N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-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-oxopentan-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-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is CCCC(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-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide?

The InChIKey is WPKSETXWYDXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF2N3O4/c1-2-8-28(31(41)34-40-27-13-5-6-14-30(27)44-34)38-33(43)29(19-23-25(36)11-7-12-26(23)37)39-32(42)21-17-15-20(16-18-21)22-9-3-4-10-24(22)35/h3-7,9-18,28-29H,2,8,19H2,1H3,(H,38,43)(H,39,42).

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

N-[1-[[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide has a molecular weight of 616.06 g/mol, XLogP of 6.94, 11 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-oxopentan-2-yl]amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]-4-(2-chlorophenyl)benzamide is sourced from PubChem (CID 10483926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).