1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide

C25H21F6N5O2 — CID 91301643

About 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide (PubChem CID 91301643) has the molecular formula C25H21F6N5O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide
• PubChem CID: 91301643
• Molecular Formula: C25H21F6N5O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide
• SMILES: Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(C#N)c1C(=O)NC(C)C
• InChI: InChI=1S/C25H21F6N5O2/c1-13(2)33-23(38)21-16(11-32)5-4-6-17(21)22(37)34-18-8-7-15(9-14(18)3)12-36-20(25(29,30)31)10-19(35-36)24(26,27)28/h4-10,13H,12H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: IVCPNHVSDDHKEJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	5.54
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-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide (CID 91301643) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide.

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

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

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

The InChIKey is IVCPNHVSDDHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O2/c1-13(2)33-23(38)21-16(11-32)5-4-6-17(21)22(37)34-18-8-7-15(9-14(18)3)12-36-20(25(29,30)31)10-19(35-36)24(26,27)28/h4-10,13H,12H2,1-3H3,(H,33,38)(H,34,37).

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

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide has a molecular weight of 537.46 g/mol, XLogP of 5.54, 6 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-cyano-2-N-propan-2-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 91301643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).