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

C31H28ClF6N5O3 — CID 87346367

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

2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 87346367) has the molecular formula C31H28ClF6N5O3 and a molecular weight of 668.04 g/mol. Its IUPAC name is 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 87346367
• Molecular Formula: C31H28ClF6N5O3
• Molecular Weight: 668.04 g/mol
• Exact Mass: 667.18
• IUPAC Name: 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)c1c(C(N)=O)ccc(C(C)(C)COCc2ccccc2)c1Cl
• InChI: InChI=1S/C31H28ClF6N5O3/c1-17-13-19(14-43-28(31(36,37)38)41-27(42-43)30(33,34)35)9-12-22(17)40-26(45)23-20(25(39)44)10-11-21(24(23)32)29(2,3)16-46-15-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H2,39,44)(H,40,45)
• InChIKey: BWOXFWWFSHBMOQ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.04
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide (CID 87346367) is 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide.

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

The canonical SMILES for 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1NC(=O)c1c(C(N)=O)ccc(C(C)(C)COCc2ccccc2)c1Cl.

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

The InChIKey is BWOXFWWFSHBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF6N5O3/c1-17-13-19(14-43-28(31(36,37)38)41-27(42-43)30(33,34)35)9-12-22(17)40-26(45)23-20(25(39)44)10-11-21(24(23)32)29(2,3)16-46-15-18-7-5-4-6-8-18/h4-13H,14-16H2,1-3H3,(H2,39,44)(H,40,45).

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

2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 668.04 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylphenyl]-3-chloro-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 87346367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).