[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol

C28H31F5N2O2 — CID 20796841

IUPAC[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C28H31F5N2O2/c1-37-20-4-5-25-21(15-20)26(24(32)16-34-25)22(30)6-7-28(17-36)8-11-35(12-9-28)10-2-3-18-13-19(29)14-23(31)27(18)33/h4-5,13-16,22,36H,2-3,6-12,17H2,1H3/t22-/m1/s1
InChIKeyLKJXACXSKJFEOJ-JOCHJYFZSA-N
MW522.56 g/mol
LogP6.30
Rot. Bonds10

About [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol

[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol (PubChem CID 20796841) has the molecular formula C28H31F5N2O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
PubChem CID20796841
Molecular FormulaC28H31F5N2O2
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C28H31F5N2O2/c1-37-20-4-5-25-21(15-20)26(24(32)16-34-25)22(30)6-7-28(17-36)8-11-35(12-9-28)10-2-3-18-13-19(29)14-23(31)27(18)33/h4-5,13-16,22,36H,2-3,6-12,17H2,1H3/t22-/m1/s1
InChIKeyLKJXACXSKJFEOJ-JOCHJYFZSA-N
XLogP6.30
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol (CID 20796841) is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol is COc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol?
The InChIKey is LKJXACXSKJFEOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F5N2O2/c1-37-20-4-5-25-21(15-20)26(24(32)16-34-25)22(30)6-7-28(17-36)8-11-35(12-9-28)10-2-3-18-13-19(29)14-23(31)27(18)33/h4-5,13-16,22,36H,2-3,6-12,17H2,1H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol?
[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol has a molecular weight of 522.56 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).