(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone

C26H26F6N6O2 — CID 58039382

IUPAC(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C26H26F6N6O2/c1-16-9-11-38(12-10-16)21(39)18-7-5-17(6-8-18)14-33-22-35-23(37-24(36-22)40-15-25(27,28)29)34-20-4-2-3-19(13-20)26(30,31)32/h2-8,13,16H,9-12,14-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyQTHUYLYJCZFNAS-UHFFFAOYSA-N
MW568.52 g/mol
LogP6.06
Rot. Bonds8

About (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone

(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone (PubChem CID 58039382) has the molecular formula C26H26F6N6O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
PubChem CID58039382
Molecular FormulaC26H26F6N6O2
Molecular Weight568.52 g/mol
Exact Mass568.20
IUPAC Name(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C26H26F6N6O2/c1-16-9-11-38(12-10-16)21(39)18-7-5-17(6-8-18)14-33-22-35-23(37-24(36-22)40-15-25(27,28)29)34-20-4-2-3-19(13-20)26(30,31)32/h2-8,13,16H,9-12,14-15H2,1H3,(H2,33,34,35,36,37)
InChIKeyQTHUYLYJCZFNAS-UHFFFAOYSA-N
XLogP6.06
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone with MolForge

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Related Compounds

azepan-1-yl-[4-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]phenyl]methanone
CID 58039322
4-N-[(4-iodophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 162601082
N,N-dimethyl-4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 58039646
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
4-N-[[4-(3-fluorophenyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58040049
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 87237386
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54830576
[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 58040293
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
CID 58040191
(4-methylpiperidin-1-yl)-[4-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109205195
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone (CID 58039382) is (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone is CC1CCN(C(=O)c2ccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)cc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone?
The InChIKey is QTHUYLYJCZFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N6O2/c1-16-9-11-38(12-10-16)21(39)18-7-5-17(6-8-18)14-33-22-35-23(37-24(36-22)40-15-25(27,28)29)34-20-4-2-3-19(13-20)26(30,31)32/h2-8,13,16H,9-12,14-15H2,1H3,(H2,33,34,35,36,37).
What are the key properties of (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone?
(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone has a molecular weight of 568.52 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone is sourced from PubChem (CID 58039382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).