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

C27H38F2N2O2 — CID 20796821

IUPAC[1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C27H38F2N2O2/c1-33-21-7-8-25-22(17-21)26(24(29)18-30-25)23(28)9-11-27(19-32)12-15-31(16-13-27)14-10-20-5-3-2-4-6-20/h7-8,17-18,20,23,32H,2-6,9-16,19H2,1H3/t23-/m1/s1
InChIKeyFNCKQDPBSJPQIM-HSZRJFAPSA-N
MW460.61 g/mol
LogP6.22
Rot. Bonds9

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

[1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (PubChem CID 20796821) has the molecular formula C27H38F2N2O2 and a molecular weight of 460.61 g/mol. Its IUPAC name is [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
PubChem CID20796821
Molecular FormulaC27H38F2N2O2
Molecular Weight460.61 g/mol
Exact Mass460.29
IUPAC Name[1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C27H38F2N2O2/c1-33-21-7-8-25-22(17-21)26(24(29)18-30-25)23(28)9-11-27(19-32)12-15-31(16-13-27)14-10-20-5-3-2-4-6-20/h7-8,17-18,20,23,32H,2-6,9-16,19H2,1H3/t23-/m1/s1
InChIKeyFNCKQDPBSJPQIM-HSZRJFAPSA-N
XLogP6.22
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The IUPAC name of [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (CID 20796821) is [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is COc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1.
What is the InChIKey of [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The InChIKey is FNCKQDPBSJPQIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H38F2N2O2/c1-33-21-7-8-25-22(17-21)26(24(29)18-30-25)23(28)9-11-27(19-32)12-15-31(16-13-27)14-10-20-5-3-2-4-6-20/h7-8,17-18,20,23,32H,2-6,9-16,19H2,1H3/t23-/m1/s1.
What are the key properties of [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
[1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol has a molecular weight of 460.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclohexylethyl)-4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).