2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol

C27H25ClFN3O — CID 44532489

IUPAC2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C27H25ClFN3O/c28-22-15-23(29)26(16-27(22)33)31-24-9-10-30-25-14-20(7-8-21(24)25)19-6-4-5-18(13-19)17-32-11-2-1-3-12-32/h4-10,13-16,33H,1-3,11-12,17H2,(H,30,31)
InChIKeyGOHXMUUTUCYNHM-UHFFFAOYSA-N
MW461.97 g/mol
LogP7.13
Rot. Bonds5

About 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol (PubChem CID 44532489) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
PubChem CID44532489
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C27H25ClFN3O/c28-22-15-23(29)26(16-27(22)33)31-24-9-10-30-25-14-20(7-8-21(24)25)19-6-4-5-18(13-19)17-32-11-2-1-3-12-32/h4-10,13-16,33H,1-3,11-12,17H2,(H,30,31)
InChIKeyGOHXMUUTUCYNHM-UHFFFAOYSA-N
XLogP7.13
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol (CID 44532489) is 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol is Oc1cc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is GOHXMUUTUCYNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c28-22-15-23(29)26(16-27(22)33)31-24-9-10-30-25-14-20(7-8-21(24)25)19-6-4-5-18(13-19)17-32-11-2-1-3-12-32/h4-10,13-16,33H,1-3,11-12,17H2,(H,30,31).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 461.97 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).