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

C26H28ClF3N6O — CID 25260968

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(-c2ccccc2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H28ClF3N6O/c1-31-24-33-22(16-6-4-3-5-7-16)34-25(35-24)36(2)20-12-9-17(10-13-20)23(37)32-15-18-8-11-19(27)14-21(18)26(28,29)30/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,32,37)(H,31,33,34,35)
InChIKeyKVAJOSKKEWMNJJ-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.56
Rot. Bonds7

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25260968) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25260968
Molecular FormulaC26H28ClF3N6O
Molecular Weight533.00 g/mol
Exact Mass532.20
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(-c2ccccc2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H28ClF3N6O/c1-31-24-33-22(16-6-4-3-5-7-16)34-25(35-24)36(2)20-12-9-17(10-13-20)23(37)32-15-18-8-11-19(27)14-21(18)26(28,29)30/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,32,37)(H,31,33,34,35)
InChIKeyKVAJOSKKEWMNJJ-UHFFFAOYSA-N
XLogP5.56
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.56
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-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25260968) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-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-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(-c2ccccc2)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-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is KVAJOSKKEWMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c1-31-24-33-22(16-6-4-3-5-7-16)34-25(35-24)36(2)20-12-9-17(10-13-20)23(37)32-15-18-8-11-19(27)14-21(18)26(28,29)30/h3-8,11,14,17,20H,9-10,12-13,15H2,1-2H3,(H,32,37)(H,31,33,34,35).
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 533.00 g/mol, XLogP of 5.56, 7 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-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25260968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).