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

C20H24ClF3N6O — CID 25260658

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H24ClF3N6O/c1-11-27-18(25-2)30-19(28-11)29-15-7-4-12(5-8-15)17(31)26-10-13-3-6-14(21)9-16(13)20(22,23)24/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3,(H,26,31)(H2,25,27,28,29,30)
InChIKeyQHNGCJITUZRTCV-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.18
Rot. Bonds6

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25260658) has the molecular formula C20H24ClF3N6O and a molecular weight of 456.90 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25260658
Molecular FormulaC20H24ClF3N6O
Molecular Weight456.90 g/mol
Exact Mass456.17
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H24ClF3N6O/c1-11-27-18(25-2)30-19(28-11)29-15-7-4-12(5-8-15)17(31)26-10-13-3-6-14(21)9-16(13)20(22,23)24/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3,(H,26,31)(H2,25,27,28,29,30)
InChIKeyQHNGCJITUZRTCV-UHFFFAOYSA-N
XLogP4.18
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25260658) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(C)nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is QHNGCJITUZRTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N6O/c1-11-27-18(25-2)30-19(28-11)29-15-7-4-12(5-8-15)17(31)26-10-13-3-6-14(21)9-16(13)20(22,23)24/h3,6,9,12,15H,4-5,7-8,10H2,1-2H3,(H,26,31)(H2,25,27,28,29,30).
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 456.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).