azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride

C27H51ClF3N11O3 — CID 161201986

IUPACazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30F3N7O3.ClH.4H3N.4H2/c28-27(29,30)40-20-9-7-8-18(16-20)31-23(39)21-11-10-19(17-22(21)38)32-24-33-25(36-12-3-1-4-13-36)35-26(34-24)37-14-5-2-6-15-37;;;;;;;;;/h7-11,16-17,38H,1-6,12-15H2,(H,31,39)(H,32,33,34,35);1H;4*1H3;4*1H
InChIKeyDFYOBEQOCZETFS-UHFFFAOYSA-N
MW670.23 g/mol
LogP7.51
Rot. Bonds7

About azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride

azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride (PubChem CID 161201986) has the molecular formula C27H51ClF3N11O3 and a molecular weight of 670.23 g/mol. Its IUPAC name is azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride
PubChem CID161201986
Molecular FormulaC27H51ClF3N11O3
Molecular Weight670.23 g/mol
Exact Mass669.38
IUPAC Nameazane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30F3N7O3.ClH.4H3N.4H2/c28-27(29,30)40-20-9-7-8-18(16-20)31-23(39)21-11-10-19(17-22(21)38)32-24-33-25(36-12-3-1-4-13-36)35-26(34-24)37-14-5-2-6-15-37;;;;;;;;;/h7-11,16-17,38H,1-6,12-15H2,(H,31,39)(H,32,33,34,35);1H;4*1H3;4*1H
InChIKeyDFYOBEQOCZETFS-UHFFFAOYSA-N
XLogP7.51
TPSA255.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500670.23
LogP ≤ 57.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 11786871
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide
CID 58865870
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-4-fluoro-2-hydroxybenzamide;molecular hydrogen;hydrochloride
CID 159482432
N-(4-chlorophenyl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
CID 58865197
azane;N-(3H-benzimidazol-5-yl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide;molecular hydrogen;hydrochloride
CID 160700643
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,4-dihydroxybenzamide
CID 158494109
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-fluoro-2-hydroxybenzamide
CID 58865684
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;molecular hydrogen;bis(2,2,2-trifluoroacetamide);hydrochloride
CID 158854620
azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide;methane;molecular hydrogen
CID 158069690
2-hydroxy-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38204734
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(trifluoromethoxy)benzamide
CID 122298256
N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxy-3,4-dimethoxybenzamide
CID 58865719

Frequently Asked Questions

What is the IUPAC name of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride?
The IUPAC name of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride (CID 161201986) is azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride.
What is the SMILES notation for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride?
The canonical SMILES for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride is Cl.N.N.N.N.O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride?
The InChIKey is DFYOBEQOCZETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3.ClH.4H3N.4H2/c28-27(29,30)40-20-9-7-8-18(16-20)31-23(39)21-11-10-19(17-22(21)38)32-24-33-25(36-12-3-1-4-13-36)35-26(34-24)37-14-5-2-6-15-37;;;;;;;;;/h7-11,16-17,38H,1-6,12-15H2,(H,31,39)(H,32,33,34,35);1H;4*1H3;4*1H.
What are the key properties of azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride?
azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride has a molecular weight of 670.23 g/mol, XLogP of 7.51, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide;molecular hydrogen;hydrochloride is sourced from PubChem (CID 161201986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).