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

C28H19Cl2F6N9O3 — CID 90304643

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

N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 90304643) has the molecular formula C28H19Cl2F6N9O3 and a molecular weight of 714.41 g/mol. Its IUPAC name is N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 90304643
• Molecular Formula: C28H19Cl2F6N9O3
• Molecular Weight: 714.41 g/mol
• Exact Mass: 713.09
• IUPAC Name: N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1ccc(Cl)c(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H19Cl2F6N9O3/c1-14-8-9-17(29)21(25(47)38-12-15-5-2-3-7-20(15)48-28(34,35)36)22(14)39-24(46)19-11-16(13-44-42-26(40-43-44)27(31,32)33)41-45(19)23-18(30)6-4-10-37-23/h2-11H,12-13H2,1H3,(H,38,47)(H,39,46)
• InChIKey: PNHZJNVFRYLRJP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.41
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 90304643) is N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1ccc(Cl)c(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is PNHZJNVFRYLRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F6N9O3/c1-14-8-9-17(29)21(25(47)38-12-15-5-2-3-7-20(15)48-28(34,35)36)22(14)39-24(46)19-11-16(13-44-42-26(40-43-44)27(31,32)33)41-45(19)23-18(30)6-4-10-37-23/h2-11H,12-13H2,1H3,(H,38,47)(H,39,46).

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

N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 714.41 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90304643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).