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

C25H21ClF6N4O3 — CID 87346425

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

2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 87346425) has the molecular formula C25H21ClF6N4O3 and a molecular weight of 574.91 g/mol. Its IUPAC name is 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 87346425
• Molecular Formula: C25H21ClF6N4O3
• Molecular Weight: 574.91 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N(C(=O)c1c(Cl)cccc1C(N)=O)C(C)(C)C=O
• InChI: InChI=1S/C25H21ClF6N4O3/c1-13-9-14(11-35-19(25(30,31)32)10-18(34-35)24(27,28)29)7-8-17(13)36(23(2,3)12-37)22(39)20-15(21(33)38)5-4-6-16(20)26/h4-10,12H,11H2,1-3H3,(H2,33,38)
• InChIKey: GRLYNYMXNWFKAT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide (CID 87346425) is 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide.

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

The canonical SMILES for 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N(C(=O)c1c(Cl)cccc1C(N)=O)C(C)(C)C=O.

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

The InChIKey is GRLYNYMXNWFKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N4O3/c1-13-9-14(11-35-19(25(30,31)32)10-18(34-35)24(27,28)29)7-8-17(13)36(23(2,3)12-37)22(39)20-15(21(33)38)5-4-6-16(20)26/h4-10,12H,11H2,1-3H3,(H2,33,38).

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

2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 574.91 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-(2-methyl-1-oxopropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 87346425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).