2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C24H26ClF3N6O — CID 58309958

IUPAC2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Cc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H26ClF3N6O/c1-16-29-22(32-23(30-16)34-10-8-33(9-11-34)12-13-35)31-21-7-4-18(15-20(21)24(26,27)28)14-17-2-5-19(25)6-3-17/h2-7,15,35H,8-14H2,1H3,(H,29,30,31,32)
InChIKeyBNKMUNFHNUPBKZ-UHFFFAOYSA-N
MW506.96 g/mol
LogP4.30
Rot. Bonds7

About 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 58309958) has the molecular formula C24H26ClF3N6O and a molecular weight of 506.96 g/mol. Its IUPAC name is 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID58309958
Molecular FormulaC24H26ClF3N6O
Molecular Weight506.96 g/mol
Exact Mass506.18
IUPAC Name2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Cc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C24H26ClF3N6O/c1-16-29-22(32-23(30-16)34-10-8-33(9-11-34)12-13-35)31-21-7-4-18(15-20(21)24(26,27)28)14-17-2-5-19(25)6-3-17/h2-7,15,35H,8-14H2,1H3,(H,29,30,31,32)
InChIKeyBNKMUNFHNUPBKZ-UHFFFAOYSA-N
XLogP4.30
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 58309958) is 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Cc3ccc(Cl)cc3)cc2C(F)(F)F)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is BNKMUNFHNUPBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-16-29-22(32-23(30-16)34-10-8-33(9-11-34)12-13-35)31-21-7-4-18(15-20(21)24(26,27)28)14-17-2-5-19(25)6-3-17/h2-7,15,35H,8-14H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 506.96 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58309958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).