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

C21H24F3N7O — CID 67493454

IUPACN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)
InChIKeyLQHDJQIMETZMPH-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.40
Rot. Bonds6

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

N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 67493454) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID67493454
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC NameN-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIInChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)
InChIKeyLQHDJQIMETZMPH-UHFFFAOYSA-N
XLogP3.40
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493744
cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 25263005
cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 143790561
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 25261457
(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 143790570
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 25263000
4-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242543
1-[4-(3-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447724
cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide
CID 162557032
1-[4,6-bis(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261927

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 67493454) is N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1.
What is the InChIKey of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is LQHDJQIMETZMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31).
What are the key properties of N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 67493454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).