5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide

C31H21Cl3F3N9O2 — CID 58047876

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide (PubChem CID 58047876) has the molecular formula C31H21Cl3F3N9O2 and a molecular weight of 714.92 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide
• PubChem CID: 58047876
• Molecular Formula: C31H21Cl3F3N9O2
• Molecular Weight: 714.92 g/mol
• Exact Mass: 713.08
• IUPAC Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCc2cc3ccccc3nc2Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C31H21Cl3F3N9O2/c1-16-9-19(32)11-22(29(48)39-14-18-10-17-5-2-3-7-24(17)40-27(18)34)21(16)13-26(47)25-12-20(15-45-43-30(41-44-45)31(35,36)37)42-46(25)28-23(33)6-4-8-38-28/h2-12H,13-15H2,1H3,(H,39,48)
• InChIKey: CCTUMJHFYMVJEG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.92
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide?

The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide (CID 58047876) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide.

What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide?

The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2cc3ccccc3nc2Cl)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide?

The InChIKey is CCTUMJHFYMVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3F3N9O2/c1-16-9-19(32)11-22(29(48)39-14-18-10-17-5-2-3-7-24(17)40-27(18)34)21(16)13-26(47)25-12-20(15-45-43-30(41-44-45)31(35,36)37)42-46(25)28-23(33)6-4-8-38-28/h2-12H,13-15H2,1H3,(H,39,48).

What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide?

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide has a molecular weight of 714.92 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).