N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide

C28H25ClFN3O2 — CID 22641868

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H25ClFN3O2/c29-20-4-9-25-26(10-11-31-27(25)16-20)32-22-5-7-23(8-6-22)33-28(35)19-12-18(13-21(30)14-19)17-2-1-3-24(34)15-17/h1-4,9-16,22-23,34H,5-8H2,(H,31,32)(H,33,35)
InChIKeyVTOWGHBYXVYSGU-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.55
Rot. Bonds5

About N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide (PubChem CID 22641868) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide
PubChem CID22641868
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C28H25ClFN3O2/c29-20-4-9-25-26(10-11-31-27(25)16-20)32-22-5-7-23(8-6-22)33-28(35)19-12-18(13-21(30)14-19)17-2-1-3-24(34)15-17/h1-4,9-16,22-23,34H,5-8H2,(H,31,32)(H,33,35)
InChIKeyVTOWGHBYXVYSGU-UHFFFAOYSA-N
XLogP6.55
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494801
N-[(4-chlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]benzamide
CID 3132205
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-hydroxybenzamide
CID 11070901
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-methoxy-N-methylbenzamide
CID 42743656
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-3-(trifluoromethoxy)benzamide
CID 44428958
N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide
CID 164615947
{4-[4-(Aminomethyl)phenylamino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl}(cyclopropyl)methanone
CID 66715244
1-{4-[trans-4-Aminocyclohexylamino]-6-(3-chloro-4-hydroxyphenyl)quinolin-3-yl}-2-methylpropan-1-one
CID 66715421
1-{6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[trans-4-(dimethylamino)cyclohexylamino]quinolin-3-yl}ethanone
CID 66715787
1-{6-(3-Chloro-4-hydroxyphenyl)-4-[4-(diethylamino)cyclohexylamino]quinolin-3-yl}ethanone
CID 66715844
1-{6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[trans-4-((dimethylamino)methyl)cyclohexylamino]quinolin-3-yl}butan-1-one
CID 66716360
1-[6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[[ethyl(methyl)amino]methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
CID 66716377

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide (CID 22641868) is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2cccc(O)c2)c1.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide?
The InChIKey is VTOWGHBYXVYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c29-20-4-9-25-26(10-11-31-27(25)16-20)32-22-5-7-23(8-6-22)33-28(35)19-12-18(13-21(30)14-19)17-2-1-3-24(34)15-17/h1-4,9-16,22-23,34H,5-8H2,(H,31,32)(H,33,35).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide?
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide has a molecular weight of 489.98 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 22641868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).