1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C26H29F3N6O3 — CID 59447741

IUPAC1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2ccc(OC)cc2OC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H29F3N6O3/c1-30-24-32-22(19-9-8-18(37-2)14-21(19)38-3)33-25(34-24)35-12-10-16(11-13-35)23(36)31-15-17-6-4-5-7-20(17)26(27,28)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,36)(H,30,32,33,34)
InChIKeyARBNVOIUHKRGHG-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.15
Rot. Bonds8

About 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 59447741) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID59447741
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2ccc(OC)cc2OC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H29F3N6O3/c1-30-24-32-22(19-9-8-18(37-2)14-21(19)38-3)33-25(34-24)35-12-10-16(11-13-35)23(36)31-15-17-6-4-5-7-20(17)26(27,28)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,36)(H,30,32,33,34)
InChIKeyARBNVOIUHKRGHG-UHFFFAOYSA-N
XLogP4.15
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 59447741) is 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CNc1nc(-c2ccc(OC)cc2OC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is ARBNVOIUHKRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-30-24-32-22(19-9-8-18(37-2)14-21(19)38-3)33-25(34-24)35-12-10-16(11-13-35)23(36)31-15-17-6-4-5-7-20(17)26(27,28)29/h4-9,14,16H,10-13,15H2,1-3H3,(H,31,36)(H,30,32,33,34).
What are the key properties of 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 59447741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).