N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride

C23H25ClF3N5O2 — CID 68847131

IUPACN-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride
SMILESCNc1nc(NC2CCC(NC(=O)c3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-27-20-16-6-2-4-8-18(16)30-22(31-20)29-15-12-10-14(11-13-15)28-21(32)17-7-3-5-9-19(17)33-23(24,25)26;/h2-9,14-15H,10-13H2,1H3,(H,28,32)(H2,27,29,30,31);1H
InChIKeyJMLHKUBDVBQPNJ-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.14
Rot. Bonds6

About N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride

N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 68847131) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride
PubChem CID68847131
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC NameN-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride
SMILESCNc1nc(NC2CCC(NC(=O)c3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIInChI=1S/C23H24F3N5O2.ClH/c1-27-20-16-6-2-4-8-18(16)30-22(31-20)29-15-12-10-14(11-13-15)28-21(32)17-7-3-5-9-19(17)33-23(24,25)26;/h2-9,14-15H,10-13H2,1H3,(H,28,32)(H2,27,29,30,31);1H
InChIKeyJMLHKUBDVBQPNJ-UHFFFAOYSA-N
XLogP5.14
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride with MolForge

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Related Compounds

2-fluoro-N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 162599111
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 162304567
N-cyclopropyl-3-[[2-(methylamino)quinazolin-4-yl]amino]propanamide
CID 80835488
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
benzyl N-[[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]carbamate
CID 68847693
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(4-methylbenzoyl)benzamide
CID 10164382
4-[[2-(methylamino)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 80770402
2-chloro-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267255
2-ethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267188
4-N-cyclobutyl-2-N-methylquinazoline-2,4-diamine
CID 80826223
N'-(4-tert-butylcyclohexyl)-2-(trifluoromethoxy)benzohydrazide
CID 141030215

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride (CID 68847131) is N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride is CNc1nc(NC2CCC(NC(=O)c3ccccc3OC(F)(F)F)CC2)nc2ccccc12.Cl.
What is the InChIKey of N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is JMLHKUBDVBQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.ClH/c1-27-20-16-6-2-4-8-18(16)30-22(31-20)29-15-12-10-14(11-13-15)28-21(32)17-7-3-5-9-19(17)33-23(24,25)26;/h2-9,14-15H,10-13H2,1H3,(H,28,32)(H2,27,29,30,31);1H.
What are the key properties of N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride?
N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 495.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(methylamino)quinazolin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide;hydrochloride is sourced from PubChem (CID 68847131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).