4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

C33H36F3N5O2 — CID 175929716

IUPAC4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
SMILESCOc1ccc(CNc2ccc3nc(C(F)(F)F)cc(NC4CCC(NC(=O)c5ccc(N(C)C)cc5)CC4)c3c2)cc1
InChIInChI=1S/C33H36F3N5O2/c1-41(2)26-13-6-22(7-14-26)32(42)39-24-10-8-23(9-11-24)38-30-19-31(33(34,35)36)40-29-17-12-25(18-28(29)30)37-20-21-4-15-27(43-3)16-5-21/h4-7,12-19,23-24,37H,8-11,20H2,1-3H3,(H,38,40)(H,39,42)
InChIKeyQDCAASJZQIAHBF-UHFFFAOYSA-N
MW591.68 g/mol
LogP7.09
Rot. Bonds9

About 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 175929716) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
PubChem CID175929716
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC Name4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
SMILESCOc1ccc(CNc2ccc3nc(C(F)(F)F)cc(NC4CCC(NC(=O)c5ccc(N(C)C)cc5)CC4)c3c2)cc1
InChIInChI=1S/C33H36F3N5O2/c1-41(2)26-13-6-22(7-14-26)32(42)39-24-10-8-23(9-11-24)38-30-19-31(33(34,35)36)40-29-17-12-25(18-28(29)30)37-20-21-4-15-27(43-3)16-5-21/h4-7,12-19,23-24,37H,8-11,20H2,1-3H3,(H,38,40)(H,39,42)
InChIKeyQDCAASJZQIAHBF-UHFFFAOYSA-N
XLogP7.09
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
CID 169084101
2-(dimethylamino)-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyridine-4-carboxamide
CID 163267072
2-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-fluoro-3-methoxybenzamide
CID 163266943
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(dimethylamino)benzamide
CID 163229236
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propanoylamino)benzamide
CID 163267091
4-(6,7-dihydroquinolin-2-ylmethoxy)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]benzamide
CID 167099148
4-(butanoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methylbenzamide
CID 164991990
N-cyclopropyl-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109179866
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxamide
CID 163267359
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 163267157

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (CID 175929716) is 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is COc1ccc(CNc2ccc3nc(C(F)(F)F)cc(NC4CCC(NC(=O)c5ccc(N(C)C)cc5)CC4)c3c2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is QDCAASJZQIAHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-41(2)26-13-6-22(7-14-26)32(42)39-24-10-8-23(9-11-24)38-30-19-31(33(34,35)36)40-29-17-12-25(18-28(29)30)37-20-21-4-15-27(43-3)16-5-21/h4-7,12-19,23-24,37H,8-11,20H2,1-3H3,(H,38,40)(H,39,42).
What are the key properties of 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 591.68 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[[6-[(4-methoxyphenyl)methylamino]-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 175929716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).