1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C27H31F3N8O — CID 25266231

IUPAC1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N2CCCc3cc(C(=O)NCc4ccccc4C(F)(F)F)ccc32)n1
InChIInChI=1S/C27H31F3N8O/c1-31-24-33-25(37-14-12-36(2)13-15-37)35-26(34-24)38-11-5-7-18-16-19(9-10-22(18)38)23(39)32-17-20-6-3-4-8-21(20)27(28,29)30/h3-4,6,8-10,16H,5,7,11-15,17H2,1-2H3,(H,32,39)(H,31,33,34,35)
InChIKeyHAWVDSNYXBDANP-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 25266231) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID25266231
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC Name1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N2CCCc3cc(C(=O)NCc4ccccc4C(F)(F)F)ccc32)n1
InChIInChI=1S/C27H31F3N8O/c1-31-24-33-25(37-14-12-36(2)13-15-37)35-26(34-24)38-11-5-7-18-16-19(9-10-22(18)38)23(39)32-17-20-6-3-4-8-21(20)27(28,29)30/h3-4,6,8-10,16H,5,7,11-15,17H2,1-2H3,(H,32,39)(H,31,33,34,35)
InChIKeyHAWVDSNYXBDANP-UHFFFAOYSA-N
XLogP3.70
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 25266231) is 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CNc1nc(N2CCN(C)CC2)nc(N2CCCc3cc(C(=O)NCc4ccccc4C(F)(F)F)ccc32)n1.
What is the InChIKey of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is HAWVDSNYXBDANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-31-24-33-25(37-14-12-36(2)13-15-37)35-26(34-24)38-11-5-7-18-16-19(9-10-22(18)38)23(39)32-17-20-6-3-4-8-21(20)27(28,29)30/h3-4,6,8-10,16H,5,7,11-15,17H2,1-2H3,(H,32,39)(H,31,33,34,35).
What are the key properties of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 25266231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).