1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol

C27H22F4N2O3 — CID 140836932

IUPAC1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc3c2N2CCC(O)CC2)c1
InChIInChI=1S/C27H22F4N2O3/c1-36-18-9-15(8-16(28)11-18)20-13-32-23-3-2-14(24-25(31)21(29)12-22(30)27(24)35)10-19(23)26(20)33-6-4-17(34)5-7-33/h2-3,8-13,17,34-35H,4-7H2,1H3
InChIKeyNZHHISNTTBAEMW-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.80
Rot. Bonds4

About 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol

1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol (PubChem CID 140836932) has the molecular formula C27H22F4N2O3 and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol
PubChem CID140836932
Molecular FormulaC27H22F4N2O3
Molecular Weight498.48 g/mol
Exact Mass498.16
IUPAC Name1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc3c2N2CCC(O)CC2)c1
InChIInChI=1S/C27H22F4N2O3/c1-36-18-9-15(8-16(28)11-18)20-13-32-23-3-2-14(24-25(31)21(29)12-22(30)27(24)35)10-19(23)26(20)33-6-4-17(34)5-7-33/h2-3,8-13,17,34-35H,4-7H2,1H3
InChIKeyNZHHISNTTBAEMW-UHFFFAOYSA-N
XLogP5.80
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol (CID 140836932) is 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol is COc1cc(F)cc(-c2cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc3c2N2CCC(O)CC2)c1.
What is the InChIKey of 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol?
The InChIKey is NZHHISNTTBAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O3/c1-36-18-9-15(8-16(28)11-18)20-13-32-23-3-2-14(24-25(31)21(29)12-22(30)27(24)35)10-19(23)26(20)33-6-4-17(34)5-7-33/h2-3,8-13,17,34-35H,4-7H2,1H3.
What are the key properties of 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol?
1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol has a molecular weight of 498.48 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol is sourced from PubChem (CID 140836932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).