(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone

C24H26FNO3 — CID 26331855

IUPAC(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C24H26FNO3/c1-29-23-12-11-21(25)15-22(23)24(28)20-6-4-13-26(17-20)16-19-9-7-18(8-10-19)5-2-3-14-27/h7-12,15,20,27H,3-4,6,13-14,16-17H2,1H3/t20-/m1/s1
InChIKeyRXRYKVDCLRXGNO-HXUWFJFHSA-N
MW395.47 g/mol
LogP3.66
Rot. Bonds6

About (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone

(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone (PubChem CID 26331855) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
PubChem CID26331855
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C24H26FNO3/c1-29-23-12-11-21(25)15-22(23)24(28)20-6-4-13-26(17-20)16-19-9-7-18(8-10-19)5-2-3-14-27/h7-12,15,20,27H,3-4,6,13-14,16-17H2,1H3/t20-/m1/s1
InChIKeyRXRYKVDCLRXGNO-HXUWFJFHSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42383075
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
CID 95550185
(5-chloro-2-methoxyphenyl)-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 42465955
(5-chloro-2-methoxyphenyl)-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 45251096
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]methanone
CID 42591548
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25478429
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(2,5-difluorophenyl)methanone
CID 42346116

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone?
The IUPAC name of (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone (CID 26331855) is (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone is COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone?
The InChIKey is RXRYKVDCLRXGNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-29-23-12-11-21(25)15-22(23)24(28)20-6-4-13-26(17-20)16-19-9-7-18(8-10-19)5-2-3-14-27/h7-12,15,20,27H,3-4,6,13-14,16-17H2,1H3/t20-/m1/s1.
What are the key properties of (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone?
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone has a molecular weight of 395.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 26331855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).