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

C27H29F6N7O2 — CID 58039857

IUPAC1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H29F6N7O2/c1-2-5-22(41)40-12-10-39(11-13-40)21-9-3-6-18(14-21)16-34-23-36-24(38-25(37-23)42-17-26(28,29)30)35-20-8-4-7-19(15-20)27(31,32)33/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H2,34,35,36,37,38)
InChIKeyIXAVLHYITBMVHE-UHFFFAOYSA-N
MW597.56 g/mol
LogP5.64
Rot. Bonds10

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

1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one (PubChem CID 58039857) has the molecular formula C27H29F6N7O2 and a molecular weight of 597.56 g/mol. Its IUPAC name is 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one
PubChem CID58039857
Molecular FormulaC27H29F6N7O2
Molecular Weight597.56 g/mol
Exact Mass597.23
IUPAC Name1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H29F6N7O2/c1-2-5-22(41)40-12-10-39(11-13-40)21-9-3-6-18(14-21)16-34-23-36-24(38-25(37-23)42-17-26(28,29)30)35-20-8-4-7-19(15-20)27(31,32)33/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H2,34,35,36,37,38)
InChIKeyIXAVLHYITBMVHE-UHFFFAOYSA-N
XLogP5.64
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 645539
N,N'-bis(3-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
CID 1327302
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
[2-({4-(4-Acetyl-1-piperazinyl)-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl}amino)phenyl](phenyl)methanone
CID 2828109
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039693
6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 158742025
1-[4,6-Bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 159885450
1-[4,6-Bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidin-4-ol
CID 160882221
6-piperidin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 160994562
6-(4-aminopiperidin-1-yl)-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 161692830

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one (CID 58039857) is 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cccc(CNc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is IXAVLHYITBMVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7O2/c1-2-5-22(41)40-12-10-39(11-13-40)21-9-3-6-18(14-21)16-34-23-36-24(38-25(37-23)42-17-26(28,29)30)35-20-8-4-7-19(15-20)27(31,32)33/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H2,34,35,36,37,38).
What are the key properties of 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one?
1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 597.56 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58039857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).