methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate

C27H23ClF6N8O4 — CID 123895428

About methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate

methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate (PubChem CID 123895428) has the molecular formula C27H23ClF6N8O4 and a molecular weight of 672.97 g/mol. Its IUPAC name is methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate
• PubChem CID: 123895428
• Molecular Formula: C27H23ClF6N8O4
• Molecular Weight: 672.97 g/mol
• Exact Mass: 672.14
• IUPAC Name: methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate
• SMILES: COC(=O)N(C)NC(=O)c1cc(C)cc(C)c1NC(=O)c1cc(Cn2cnc(C(F)(F)F)c2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H23ClF6N8O4/c1-13-8-14(2)19(16(9-13)23(43)39-40(3)25(45)46-4)37-24(44)18-10-15(38-42(18)22-17(28)6-5-7-35-22)11-41-12-36-20(26(29,30)31)21(41)27(32,33)34/h5-10,12H,11H2,1-4H3,(H,37,44)(H,39,43)
• InChIKey: CTBUEGSIIVFKIC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.97
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate?

The IUPAC name of methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate (CID 123895428) is methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cc(C)cc(C)c1NC(=O)c1cc(Cn2cnc(C(F)(F)F)c2C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate?

The InChIKey is CTBUEGSIIVFKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF6N8O4/c1-13-8-14(2)19(16(9-13)23(43)39-40(3)25(45)46-4)37-24(44)18-10-15(38-42(18)22-17(28)6-5-7-35-22)11-41-12-36-20(26(29,30)31)21(41)27(32,33)34/h5-10,12H,11H2,1-4H3,(H,37,44)(H,39,43).

What are the key properties of methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate?

methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate has a molecular weight of 672.97 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 123895428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).