1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone

C31H35F2NO4 — CID 70373174

IUPAC1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCC(CO)CC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H35F2NO4/c1-22(36)24-5-14-29(30(19-24)37-2)38-18-4-3-16-34-17-15-23(21-35)20-31(34,25-6-10-27(32)11-7-25)26-8-12-28(33)13-9-26/h5-14,19,23,35H,3-4,15-18,20-21H2,1-2H3
InChIKeySKTMBPSJSTXPOK-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.98
Rot. Bonds11

About 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone

1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone (PubChem CID 70373174) has the molecular formula C31H35F2NO4 and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
PubChem CID70373174
Molecular FormulaC31H35F2NO4
Molecular Weight523.62 g/mol
Exact Mass523.25
IUPAC Name1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCC(CO)CC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H35F2NO4/c1-22(36)24-5-14-29(30(19-24)37-2)38-18-4-3-16-34-17-15-23(21-35)20-31(34,25-6-10-27(32)11-7-25)26-8-12-28(33)13-9-26/h5-14,19,23,35H,3-4,15-18,20-21H2,1-2H3
InChIKeySKTMBPSJSTXPOK-UHFFFAOYSA-N
XLogP5.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate
CID 70373548
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
CID 57324251
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 19772029
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone (CID 70373174) is 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCCN1CCC(CO)CC1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The InChIKey is SKTMBPSJSTXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO4/c1-22(36)24-5-14-29(30(19-24)37-2)38-18-4-3-16-34-17-15-23(21-35)20-31(34,25-6-10-27(32)11-7-25)26-8-12-28(33)13-9-26/h5-14,19,23,35H,3-4,15-18,20-21H2,1-2H3.
What are the key properties of 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone has a molecular weight of 523.62 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 70373174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).