N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide

C26H27F6N7O2 — CID 58039561

IUPACN-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C26H27F6N7O2/c27-25(28,29)16-41-23-37-21(36-22(38-23)35-20-8-4-7-18(15-20)26(30,31)32)34-19-10-13-39(14-11-19)24(40)33-12-9-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H,33,40)(H2,34,35,36,37,38)
InChIKeyALMDHBJBYLUWPK-UHFFFAOYSA-N
MW583.54 g/mol
LogP5.40
Rot. Bonds9

About N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide

N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (PubChem CID 58039561) has the molecular formula C26H27F6N7O2 and a molecular weight of 583.54 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
PubChem CID58039561
Molecular FormulaC26H27F6N7O2
Molecular Weight583.54 g/mol
Exact Mass583.21
IUPAC NameN-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C26H27F6N7O2/c27-25(28,29)16-41-23-37-21(36-22(38-23)35-20-8-4-7-18(15-20)26(30,31)32)34-19-10-13-39(14-11-19)24(40)33-12-9-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H,33,40)(H2,34,35,36,37,38)
InChIKeyALMDHBJBYLUWPK-UHFFFAOYSA-N
XLogP5.40
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 1068748
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1089222
4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 3236802
(4-Methoxy-6-piperidin-1-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 653671
(3S,5R)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 44418659
N,N'-bis(3-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
CID 1327302
1,3,5-Triazine, 2-benzylamino-4-(4-fluorophenylamino)-6-(4-morpholyl)-
CID 633282
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 1381793
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039693
(3S)-1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidin-3-ol
CID 157858151
(3R)-1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidin-3-ol
CID 157858152
1-[4,6-Bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidin-3-ol
CID 157858153

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?
The IUPAC name of N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide (CID 58039561) is N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is O=C(NCCc1ccccc1)N1CCC(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?
The InChIKey is ALMDHBJBYLUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O2/c27-25(28,29)16-41-23-37-21(36-22(38-23)35-20-8-4-7-18(15-20)26(30,31)32)34-19-10-13-39(14-11-19)24(40)33-12-9-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H,33,40)(H2,34,35,36,37,38).
What are the key properties of N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide?
N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide has a molecular weight of 583.54 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 58039561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).