methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate

C24H19ClF6N10O4 — CID 58477727

About methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate

methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate (PubChem CID 58477727) has the molecular formula C24H19ClF6N10O4 and a molecular weight of 660.92 g/mol. Its IUPAC name is methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate
• PubChem CID: 58477727
• Molecular Formula: C24H19ClF6N10O4
• Molecular Weight: 660.92 g/mol
• Exact Mass: 660.12
• IUPAC Name: methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate
• SMILES: COC(=O)N(C)NC(=O)c1cc(C(F)(F)F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H19ClF6N10O4/c1-11-7-12(23(26,27)28)8-14(19(42)36-39(2)22(44)45-3)17(11)33-20(43)16-9-13(10-40-37-21(34-38-40)24(29,30)31)35-41(16)18-15(25)5-4-6-32-18/h4-9H,10H2,1-3H3,(H,33,43)(H,36,42)
• InChIKey: HABFVHAJMUAZKK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 162.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate?

The IUPAC name of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate (CID 58477727) is methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cc(C(F)(F)F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate?

The InChIKey is HABFVHAJMUAZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N10O4/c1-11-7-12(23(26,27)28)8-14(19(42)36-39(2)22(44)45-3)17(11)33-20(43)16-9-13(10-40-37-21(34-38-40)24(29,30)31)35-41(16)18-15(25)5-4-6-32-18/h4-9H,10H2,1-3H3,(H,33,43)(H,36,42).

What are the key properties of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate?

methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate has a molecular weight of 660.92 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(trifluoromethyl)benzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 58477727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).