3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C29H29F3N4O3 — CID 54835179

About 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54835179) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 54835179
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H29F3N4O3/c30-29(31,32)22-8-6-10-25(18-22)35-27(38)21-7-5-9-24(17-21)34-26(37)19-33-23-13-11-20(12-14-23)28(39)36-15-3-1-2-4-16-36/h5-14,17-18,33H,1-4,15-16,19H2,(H,34,37)(H,35,38)
• InChIKey: BDMHHPDZKXFGKV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54835179) is 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BDMHHPDZKXFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c30-29(31,32)22-8-6-10-25(18-22)35-27(38)21-7-5-9-24(17-21)34-26(37)19-33-23-13-11-20(12-14-23)28(39)36-15-3-1-2-4-16-36/h5-14,17-18,33H,1-4,15-16,19H2,(H,34,37)(H,35,38).

What are the key properties of 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 538.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54835179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).