N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C29H21Cl2F6N9O2 — CID 88565701

About N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565701) has the molecular formula C29H21Cl2F6N9O2 and a molecular weight of 712.44 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88565701
• Molecular Formula: C29H21Cl2F6N9O2
• Molecular Weight: 712.44 g/mol
• Exact Mass: 711.11
• IUPAC Name: N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C29H21Cl2F6N9O2/c1-14-10-18(30)11-20(25(47)39-15(2)16-5-7-17(8-6-16)28(32,33)34)23(14)40-26(48)22-12-19(13-45-43-27(41-44-45)29(35,36)37)42-46(22)24-21(31)4-3-9-38-24/h3-12,15H,13H2,1-2H3,(H,39,47)(H,40,48)
• InChIKey: HEIAYOGRBTZEMS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565701) is N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is HEIAYOGRBTZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F6N9O2/c1-14-10-18(30)11-20(25(47)39-15(2)16-5-7-17(8-6-16)28(32,33)34)23(14)40-26(48)22-12-19(13-45-43-27(41-44-45)29(35,36)37)42-46(22)24-21(31)4-3-9-38-24/h3-12,15H,13H2,1-2H3,(H,39,47)(H,40,48).

What are the key properties of N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 712.44 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).