2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine

C24H26ClF4N7 — CID 142991035

About 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine

2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine (PubChem CID 142991035) has the molecular formula C24H26ClF4N7 and a molecular weight of 523.97 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine
• PubChem CID: 142991035
• Molecular Formula: C24H26ClF4N7
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine
• SMILES: CC1CCCN1C1=NC(N2CCN(c3ncccc3C(F)(F)F)CC2)N=C(c2ccc(Cl)cc2F)N1
• InChI: InChI=1S/C24H26ClF4N7/c1-15-4-3-9-36(15)23-32-20(17-7-6-16(25)14-19(17)26)31-22(33-23)35-12-10-34(11-13-35)21-18(24(27,28)29)5-2-8-30-21/h2,5-8,14-15,22H,3-4,9-13H2,1H3,(H,31,32,33)
• InChIKey: LWNJXYGEWSLMQU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 59.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine (CID 142991035) is 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine is CC1CCCN1C1=NC(N2CCN(c3ncccc3C(F)(F)F)CC2)N=C(c2ccc(Cl)cc2F)N1.

What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine?

The InChIKey is LWNJXYGEWSLMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N7/c1-15-4-3-9-36(15)23-32-20(17-7-6-16(25)14-19(17)26)31-22(33-23)35-12-10-34(11-13-35)21-18(24(27,28)29)5-2-8-30-21/h2,5-8,14-15,22H,3-4,9-13H2,1H3,(H,31,32,33).

What are the key properties of 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine?

2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 523.97 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 142991035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).