N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride

C26H31ClF3N5O2 — CID 68847499

IUPACN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Cc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIInChI=1S/C26H30F3N5O2.ClH/c1-34(2)24-20-8-4-5-9-21(20)32-25(33-24)31-19-13-11-17(12-14-19)16-30-23(35)15-18-7-3-6-10-22(18)36-26(27,28)29;/h3-10,17,19H,11-16H2,1-2H3,(H,30,35)(H,31,32,33);1H
InChIKeyFULMIHJQTAEXAU-UHFFFAOYSA-N
MW538.01 g/mol
LogP5.35
Rot. Bonds8

About N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride (PubChem CID 68847499) has the molecular formula C26H31ClF3N5O2 and a molecular weight of 538.01 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
PubChem CID68847499
Molecular FormulaC26H31ClF3N5O2
Molecular Weight538.01 g/mol
Exact Mass537.21
IUPAC NameN-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Cc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIInChI=1S/C26H30F3N5O2.ClH/c1-34(2)24-20-8-4-5-9-21(20)32-25(33-24)31-19-13-11-17(12-14-19)16-30-23(35)15-18-7-3-6-10-22(18)36-26(27,28)29;/h3-10,17,19H,11-16H2,1-2H3,(H,30,35)(H,31,32,33);1H
InChIKeyFULMIHJQTAEXAU-UHFFFAOYSA-N
XLogP5.35
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride with MolForge

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Related Compounds

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]nonanamide
CID 142230266
2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 87598214
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 162309203
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 157166205
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride (CID 68847499) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride is CN(C)c1nc(NC2CCC(CNC(=O)Cc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl.
What is the InChIKey of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride?
The InChIKey is FULMIHJQTAEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2.ClH/c1-34(2)24-20-8-4-5-9-21(20)32-25(33-24)31-19-13-11-17(12-14-19)16-30-23(35)15-18-7-3-6-10-22(18)36-26(27,28)29;/h3-10,17,19H,11-16H2,1-2H3,(H,30,35)(H,31,32,33);1H.
What are the key properties of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride?
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride has a molecular weight of 538.01 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 68847499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).