N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide

C27H24Cl2F5N7O2 — CID 58507111

About N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide

N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 58507111) has the molecular formula C27H24Cl2F5N7O2 and a molecular weight of 644.43 g/mol. Its IUPAC name is N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
• PubChem CID: 58507111
• Molecular Formula: C27H24Cl2F5N7O2
• Molecular Weight: 644.43 g/mol
• Exact Mass: 643.13
• IUPAC Name: N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1CC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H24Cl2F5N7O2/c1-14-8-15(28)9-18(24(43)37-25(2,3)4)17(14)11-21(42)20-10-16(38-41(20)23-19(29)6-5-7-35-23)13-40-36-12-22(39-40)26(30,31)27(32,33)34/h5-10,12H,11,13H2,1-4H3,(H,37,43)
• InChIKey: UCLJKZATGZOTRV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.43
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?

The IUPAC name of N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide (CID 58507111) is N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide.

What is the SMILES notation for N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?

The canonical SMILES for N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1CC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?

The InChIKey is UCLJKZATGZOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F5N7O2/c1-14-8-15(28)9-18(24(43)37-25(2,3)4)17(14)11-21(42)20-10-16(38-41(20)23-19(29)6-5-7-35-23)13-40-36-12-22(39-40)26(30,31)27(32,33)34/h5-10,12H,11,13H2,1-4H3,(H,37,43).

What are the key properties of N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide?

N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 644.43 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 58507111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).