1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide

C32H29ClF6N4O3 — CID 91287412

About 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 91287412) has the molecular formula C32H29ClF6N4O3 and a molecular weight of 667.05 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 91287412
• Molecular Formula: C32H29ClF6N4O3
• Molecular Weight: 667.05 g/mol
• Exact Mass: 666.18
• IUPAC Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)COCc1ccccc1
• InChI: InChI=1S/C32H29ClF6N4O3/c1-19-14-21(16-43-26(32(37,38)39)15-25(42-43)31(34,35)36)12-13-24(19)40-28(44)22-10-7-11-23(33)27(22)29(45)41-30(2,3)18-46-17-20-8-5-4-6-9-20/h4-15H,16-18H2,1-3H3,(H,40,44)(H,41,45)
• InChIKey: GSPUKJIHNVGVQS-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.05
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide (CID 91287412) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)COCc1ccccc1.

What is the InChIKey of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide?

The InChIKey is GSPUKJIHNVGVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF6N4O3/c1-19-14-21(16-43-26(32(37,38)39)15-25(42-43)31(34,35)36)12-13-24(19)40-28(44)22-10-7-11-23(33)27(22)29(45)41-30(2,3)18-46-17-20-8-5-4-6-9-20/h4-15H,16-18H2,1-3H3,(H,40,44)(H,41,45).

What are the key properties of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide?

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 667.05 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 91287412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).