4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine

C27H31ClF3N7 — CID 90905937

IUPAC4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccnc1N1CCN(c2nc(NCCC3CCCCC3)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C27H31ClF3N7/c28-21-10-8-20(9-11-21)23-34-25(33-14-12-19-5-2-1-3-6-19)36-26(35-23)38-17-15-37(16-18-38)24-22(27(29,30)31)7-4-13-32-24/h4,7-11,13,19H,1-3,5-6,12,14-18H2,(H,33,34,35,36)
InChIKeyRUQFHIBCPPYGPX-UHFFFAOYSA-N
MW546.04 g/mol
LogP6.31
Rot. Bonds7

About 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine

4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 90905937) has the molecular formula C27H31ClF3N7 and a molecular weight of 546.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
PubChem CID90905937
Molecular FormulaC27H31ClF3N7
Molecular Weight546.04 g/mol
Exact Mass545.23
IUPAC Name4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1cccnc1N1CCN(c2nc(NCCC3CCCCC3)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C27H31ClF3N7/c28-21-10-8-20(9-11-21)23-34-25(33-14-12-19-5-2-1-3-6-19)36-26(35-23)38-17-15-37(16-18-38)24-22(27(29,30)31)7-4-13-32-24/h4,7-11,13,19H,1-3,5-6,12,14-18H2,(H,33,34,35,36)
InChIKeyRUQFHIBCPPYGPX-UHFFFAOYSA-N
XLogP6.31
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine (CID 90905937) is 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine is FC(F)(F)c1cccnc1N1CCN(c2nc(NCCC3CCCCC3)nc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is RUQFHIBCPPYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7/c28-21-10-8-20(9-11-21)23-34-25(33-14-12-19-5-2-1-3-6-19)36-26(35-23)38-17-15-37(16-18-38)24-22(27(29,30)31)7-4-13-32-24/h4,7-11,13,19H,1-3,5-6,12,14-18H2,(H,33,34,35,36).
What are the key properties of 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine?
4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 546.04 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-cyclohexylethyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 90905937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).