2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one

C23H27F2NO3 — CID 21324677

IUPAC2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one
SMILESCOc1ccc(CC2(O)CCN(C(F)CC(F)C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H27F2NO3/c1-29-19-9-7-17(8-10-19)16-23(28)11-13-26(14-12-23)21(25)15-20(24)22(27)18-5-3-2-4-6-18/h2-10,20-21,28H,11-16H2,1H3
InChIKeyRTGUWKPQGRCESX-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.97
Rot. Bonds8

About 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one

2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one (PubChem CID 21324677) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one
PubChem CID21324677
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one
SMILESCOc1ccc(CC2(O)CCN(C(F)CC(F)C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H27F2NO3/c1-29-19-9-7-17(8-10-19)16-23(28)11-13-26(14-12-23)21(25)15-20(24)22(27)18-5-3-2-4-6-18/h2-10,20-21,28H,11-16H2,1H3
InChIKeyRTGUWKPQGRCESX-UHFFFAOYSA-N
XLogP3.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Dyclonine
CID 3180
Propipocaine
CID 70864
1-Propanone, 1-(4-methoxyphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)
CID 70563
1-(4-Methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2984719
1-(4-Methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one--hydrogen chloride (1/1)
CID 24761516
1-(3-Fluoro-4-methoxyphenyl)-3-(morpholin-4-yl)-2-phenylpropan-1-one--hydrogen chloride (1/1)
CID 3066411
Propiophenone, 3-(4-benzylpiperidino)-4'-methoxy-, hydrochloride
CID 24843854
1-(4-Fluorophenyl)-4-(6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)butan-1-one
CID 10873003
1,3-Bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
(4-Fluoro-phenyl)-[4-(4-methoxy-benzoyl)-piperidin-1-yl]-methanone
CID 24746982
1-(4-Ethoxyphenyl)-3-(piperidin-1-yl)propan-1-one
CID 114250
2-(Dimethylamino)-1-(4-methoxyphenyl)-3-phenyl-1-propanone
CID 2940421

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one (CID 21324677) is 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one is COc1ccc(CC2(O)CCN(C(F)CC(F)C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one?
The InChIKey is RTGUWKPQGRCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO3/c1-29-19-9-7-17(8-10-19)16-23(28)11-13-26(14-12-23)21(25)15-20(24)22(27)18-5-3-2-4-6-18/h2-10,20-21,28H,11-16H2,1H3.
What are the key properties of 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one?
2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one has a molecular weight of 403.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 21324677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).