3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid

C26H27F3N6O4 — CID 25262226

IUPAC3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H27F3N6O4/c1-30-24-33-21(16-6-4-7-17(13-16)23(37)38)34-25(35-24)32-19-11-9-15(10-12-19)22(36)31-14-18-5-2-3-8-20(18)39-26(27,28)29/h2-8,13,15,19H,9-12,14H2,1H3,(H,31,36)(H,37,38)(H2,30,32,33,34,35)
InChIKeyXQFRVIOBINNUGV-UHFFFAOYSA-N
MW544.53 g/mol
LogP4.46
Rot. Bonds9

About 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid

3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid (PubChem CID 25262226) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid
PubChem CID25262226
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC Name3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H27F3N6O4/c1-30-24-33-21(16-6-4-7-17(13-16)23(37)38)34-25(35-24)32-19-11-9-15(10-12-19)22(36)31-14-18-5-2-3-8-20(18)39-26(27,28)29/h2-8,13,15,19H,9-12,14H2,1H3,(H,31,36)(H,37,38)(H2,30,32,33,34,35)
InChIKeyXQFRVIOBINNUGV-UHFFFAOYSA-N
XLogP4.46
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 67330135
3-[4-[[4-[(2-chloro-4-isocyanophenyl)methylcarbamoyl]cyclohexyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
CID 59448245
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
4-[[4-amino-6-(azepan-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242541
N-[(2-hydroxyphenyl)methyl]-4-[[4-(methylamino)-6-pyridin-3-yl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69289849
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
4-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242543
4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 25260810
3-[4-[3-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]propyl]-6-(methylamino)-1,3,5-triazin-2-yl]benzoic acid
CID 143790559
(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 143790570
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90611413
1-[4-(3-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid?
The IUPAC name of 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid (CID 25262226) is 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid is CNc1nc(NC2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)nc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid?
The InChIKey is XQFRVIOBINNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-30-24-33-21(16-6-4-7-17(13-16)23(37)38)34-25(35-24)32-19-11-9-15(10-12-19)22(36)31-14-18-5-2-3-8-20(18)39-26(27,28)29/h2-8,13,15,19H,9-12,14H2,1H3,(H,31,36)(H,37,38)(H2,30,32,33,34,35).
What are the key properties of 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid?
3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid has a molecular weight of 544.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-6-[[4-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]benzoic acid is sourced from PubChem (CID 25262226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).