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

C21H26ClF3N6O — CID 25260808

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H26ClF3N6O/c1-12-28-19(26-2)30-20(29-12)31(3)16-8-5-13(6-9-16)18(32)27-11-14-4-7-15(22)10-17(14)21(23,24)25/h4,7,10,13,16H,5-6,8-9,11H2,1-3H3,(H,27,32)(H,26,28,29,30)
InChIKeyIKYUCTIIQFMVGX-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.21
Rot. Bonds6

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25260808) has the molecular formula C21H26ClF3N6O and a molecular weight of 470.93 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[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-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25260808
Molecular FormulaC21H26ClF3N6O
Molecular Weight470.93 g/mol
Exact Mass470.18
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(C)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C21H26ClF3N6O/c1-12-28-19(26-2)30-20(29-12)31(3)16-8-5-13(6-9-16)18(32)27-11-14-4-7-15(22)10-17(14)21(23,24)25/h4,7,10,13,16H,5-6,8-9,11H2,1-3H3,(H,27,32)(H,26,28,29,30)
InChIKeyIKYUCTIIQFMVGX-UHFFFAOYSA-N
XLogP4.21
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-[methyl-[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-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25260808) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[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-[methyl-[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-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(C)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is IKYUCTIIQFMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O/c1-12-28-19(26-2)30-20(29-12)31(3)16-8-5-13(6-9-16)18(32)27-11-14-4-7-15(22)10-17(14)21(23,24)25/h4,7,10,13,16H,5-6,8-9,11H2,1-3H3,(H,27,32)(H,26,28,29,30).
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 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-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25260808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).