3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide

C27H26FN5O — CID 166834688

IUPAC3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(NC2CCNCC2)c1)c1cccc(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C27H26FN5O/c28-19-7-8-25-24(16-19)26(11-14-30-25)32-21-4-1-3-18(15-21)27(34)33-23-6-2-5-22(17-23)31-20-9-12-29-13-10-20/h1-8,11,14-17,20,29,31H,9-10,12-13H2,(H,30,32)(H,33,34)
InChIKeyHLOBFBURSGLLAF-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.53
Rot. Bonds6

About 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide

3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide (PubChem CID 166834688) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
PubChem CID166834688
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(NC2CCNCC2)c1)c1cccc(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C27H26FN5O/c28-19-7-8-25-24(16-19)26(11-14-30-25)32-21-4-1-3-18(15-21)27(34)33-23-6-2-5-22(17-23)31-20-9-12-29-13-10-20/h1-8,11,14-17,20,29,31H,9-10,12-13H2,(H,30,32)(H,33,34)
InChIKeyHLOBFBURSGLLAF-UHFFFAOYSA-N
XLogP5.53
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
6-fluoro-N-piperidin-4-ylquinolin-4-amine
CID 68720863
3-[(6-fluoroquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157042860
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]cyclohexyl]benzamide
CID 170018376
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
N-[3-[[1-(amino-methyl-oxo-λ6-sulfanylidene)azetidin-1-ium-3-yl]amino]phenyl]-3-[(6-cyanoquinolin-4-yl)amino]benzamide
CID 170018733
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 157043545
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzamide
CID 170001846

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide?
The IUPAC name of 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide (CID 166834688) is 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide is O=C(Nc1cccc(NC2CCNCC2)c1)c1cccc(Nc2ccnc3ccc(F)cc23)c1.
What is the InChIKey of 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide?
The InChIKey is HLOBFBURSGLLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c28-19-7-8-25-24(16-19)26(11-14-30-25)32-21-4-1-3-18(15-21)27(34)33-23-6-2-5-22(17-23)31-20-9-12-29-13-10-20/h1-8,11,14-17,20,29,31H,9-10,12-13H2,(H,30,32)(H,33,34).
What are the key properties of 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide?
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 166834688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).