4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C29H27ClF3N7O2 — CID 87419767

About 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 87419767) has the molecular formula C29H27ClF3N7O2 and a molecular weight of 598.03 g/mol. Its IUPAC name is 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 87419767
• Molecular Formula: C29H27ClF3N7O2
• Molecular Weight: 598.03 g/mol
• Exact Mass: 597.19
• IUPAC Name: 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: C=C(/C=C(/C(C)c1ccc(Cl)cc1)N(N)Cc1ccc(C(=O)NCc2nn[nH]n2)cc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H27ClF3N7O2/c1-18(21-9-13-25(14-10-21)42-29(31,32)33)15-26(19(2)22-7-11-24(30)12-8-22)40(34)17-20-3-5-23(6-4-20)28(41)35-16-27-36-38-39-37-27/h3-15,19H,1,16-17,34H2,2H3,(H,35,41)(H,36,37,38,39)/b26-15-
• InChIKey: TVQSULKUMCIJCV-YSMPRRRNSA-N
• XLogP: 5.76
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 87419767) is 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is C=C(/C=C(/C(C)c1ccc(Cl)cc1)N(N)Cc1ccc(C(=O)NCc2nn[nH]n2)cc1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is TVQSULKUMCIJCV-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H27ClF3N7O2/c1-18(21-9-13-25(14-10-21)42-29(31,32)33)15-26(19(2)22-7-11-24(30)12-8-22)40(34)17-20-3-5-23(6-4-20)28(41)35-16-27-36-38-39-37-27/h3-15,19H,1,16-17,34H2,2H3,(H,35,41)(H,36,37,38,39)/b26-15-.

What are the key properties of 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 598.03 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[amino-[(3Z)-2-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]hexa-3,5-dien-3-yl]amino]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 87419767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).