3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

C23H19ClF6N4O — CID 53493917

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCc1nnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19ClF6N4O/c1-13-20(14-3-2-4-15(11-14)22(25,26)27)31-21(33-32-13)34-9-7-17(8-10-34)35-19-12-16(23(28,29)30)5-6-18(19)24/h2-6,11-12,17H,7-10H2,1H3
InChIKeyYYVZWIHIBPVKCW-UHFFFAOYSA-N
MW516.87 g/mol
LogP6.59
Rot. Bonds4

About 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 53493917) has the molecular formula C23H19ClF6N4O and a molecular weight of 516.87 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID53493917
Molecular FormulaC23H19ClF6N4O
Molecular Weight516.87 g/mol
Exact Mass516.12
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCc1nnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19ClF6N4O/c1-13-20(14-3-2-4-15(11-14)22(25,26)27)31-21(33-32-13)34-9-7-17(8-10-34)35-19-12-16(23(28,29)30)5-6-18(19)24/h2-6,11-12,17H,7-10H2,1H3
InChIKeyYYVZWIHIBPVKCW-UHFFFAOYSA-N
XLogP6.59
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 53493917) is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine is Cc1nnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is YYVZWIHIBPVKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N4O/c1-13-20(14-3-2-4-15(11-14)22(25,26)27)31-21(33-32-13)34-9-7-17(8-10-34)35-19-12-16(23(28,29)30)5-6-18(19)24/h2-6,11-12,17H,7-10H2,1H3.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine?
3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 516.87 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 53493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).