4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

C27H34F3N7O — CID 10301983

IUPAC4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(C(F)(F)F)cc1)c1nc(N(C)CCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C27H34F3N7O/c1-35(16-3-4-20-5-9-22(10-6-20)27(28,29)30)24-32-25(34-26(33-24)37-18-14-31-15-19-37)36(2)17-13-21-7-11-23(38)12-8-21/h5-12,31,38H,3-4,13-19H2,1-2H3
InChIKeyHFHMAUSKRXBEAT-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.75
Rot. Bonds10

About 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 10301983) has the molecular formula C27H34F3N7O and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID10301983
Molecular FormulaC27H34F3N7O
Molecular Weight529.61 g/mol
Exact Mass529.28
IUPAC Name4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(C(F)(F)F)cc1)c1nc(N(C)CCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C27H34F3N7O/c1-35(16-3-4-20-5-9-22(10-6-20)27(28,29)30)24-32-25(34-26(33-24)37-18-14-31-15-19-37)36(2)17-13-21-7-11-23(38)12-8-21/h5-12,31,38H,3-4,13-19H2,1-2H3
InChIKeyHFHMAUSKRXBEAT-UHFFFAOYSA-N
XLogP3.75
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
CID 22324145
4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]phenol
CID 70873700
1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine
CID 58576730
N-methyl-2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63267585
4-N-methyl-6-pyrrolidin-1-yl-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 80847737
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
1-[4-(3-fluoropropyl)phenyl]piperazine
CID 59470555
4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenol
CID 22345532
2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 46209743
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605
2,2,2-trifluoroacetate;1-[4-(trifluoromethyl)phenyl]piperazine
CID 46779053

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 10301983) is 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is CN(CCCc1ccc(C(F)(F)F)cc1)c1nc(N(C)CCc2ccc(O)cc2)nc(N2CCNCC2)n1.
What is the InChIKey of 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is HFHMAUSKRXBEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O/c1-35(16-3-4-20-5-9-22(10-6-20)27(28,29)30)24-32-25(34-26(33-24)37-18-14-31-15-19-37)36(2)17-13-21-7-11-23(38)12-8-21/h5-12,31,38H,3-4,13-19H2,1-2H3.
What are the key properties of 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 529.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 10301983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).