2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C23H17ClF4N6O — CID 14904088

IUPAC2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(Nc2ccc(F)cc2)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C23H17ClF4N6O/c1-35-19-5-3-2-4-17(19)30-21-32-20(29-15-9-7-14(25)8-10-15)33-22(34-21)31-18-12-13(23(26,27)28)6-11-16(18)24/h2-12H,1H3,(H3,29,30,31,32,33,34)
InChIKeySEJNNLFUPUFHQU-UHFFFAOYSA-N
MW504.88 g/mol
LogP6.92
Rot. Bonds7

About 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 14904088) has the molecular formula C23H17ClF4N6O and a molecular weight of 504.88 g/mol. Its IUPAC name is 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID14904088
Molecular FormulaC23H17ClF4N6O
Molecular Weight504.88 g/mol
Exact Mass504.11
IUPAC Name2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccccc1Nc1nc(Nc2ccc(F)cc2)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C23H17ClF4N6O/c1-35-19-5-3-2-4-17(19)30-21-32-20(29-15-9-7-14(25)8-10-15)33-22(34-21)31-18-12-13(23(26,27)28)6-11-16(18)24/h2-12H,1H3,(H3,29,30,31,32,33,34)
InChIKeySEJNNLFUPUFHQU-UHFFFAOYSA-N
XLogP6.92
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 14904088) is 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccccc1Nc1nc(Nc2ccc(F)cc2)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SEJNNLFUPUFHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N6O/c1-35-19-5-3-2-4-17(19)30-21-32-20(29-15-9-7-14(25)8-10-15)33-22(34-21)31-18-12-13(23(26,27)28)6-11-16(18)24/h2-12H,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 504.88 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)-4-N-(2-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 14904088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).