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

C26H25ClF6N4O2 — CID 91497675

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

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide (PubChem CID 91497675) has the molecular formula C26H25ClF6N4O2 and a molecular weight of 574.95 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide
• PubChem CID: 91497675
• Molecular Formula: C26H25ClF6N4O2
• Molecular Weight: 574.95 g/mol
• Exact Mass: 574.16
• IUPAC Name: 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide
• SMILES: CCC(CC)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C
• InChI: InChI=1S/C26H25ClF6N4O2/c1-4-16(5-2)34-24(39)22-17(7-6-8-18(22)27)23(38)35-19-10-9-15(11-14(19)3)13-37-21(26(31,32)33)12-20(36-37)25(28,29)30/h6-12,16H,4-5,13H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: SPKIVRHSIPCUIT-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.95
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-pentan-3-ylbenzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide (CID 91497675) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-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-pentan-3-ylbenzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide is CCC(CC)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)cc1C.

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

The InChIKey is SPKIVRHSIPCUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF6N4O2/c1-4-16(5-2)34-24(39)22-17(7-6-8-18(22)27)23(38)35-19-10-9-15(11-14(19)3)13-37-21(26(31,32)33)12-20(36-37)25(28,29)30/h6-12,16H,4-5,13H2,1-3H3,(H,34,39)(H,35,38).

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

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-chloro-2-N-pentan-3-ylbenzene-1,2-dicarboxamide has a molecular weight of 574.95 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-pentan-3-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 91497675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).