methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate

C29H31F2NO4 — CID 70373548

IUPACmethyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(CO)CC2(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO4/c1-35-28(34)22-3-13-27(14-4-22)36-18-2-16-32-17-15-21(20-33)19-29(32,23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h3-14,21,33H,2,15-20H2,1H3
InChIKeyLMKWFBIBLQEGRE-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.17
Rot. Bonds9

About methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate

methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate (PubChem CID 70373548) has the molecular formula C29H31F2NO4 and a molecular weight of 495.57 g/mol. Its IUPAC name is methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate
PubChem CID70373548
Molecular FormulaC29H31F2NO4
Molecular Weight495.57 g/mol
Exact Mass495.22
IUPAC Namemethyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(CO)CC2(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO4/c1-35-28(34)22-3-13-27(14-4-22)36-18-2-16-32-17-15-21(20-33)19-29(32,23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h3-14,21,33H,2,15-20H2,1H3
InChIKeyLMKWFBIBLQEGRE-UHFFFAOYSA-N
XLogP5.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.17
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

[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
2-[1-[3-(4-fluorophenoxy)propyl]azetidin-3-yl]acetic acid
CID 64616475
2-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]ethanol
CID 139776336
1-[1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263845
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
CID 170307924
CID 170307924
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]-2,2-bis(4-fluorophenyl)pyrrolidin-3-yl]acetonitrile
CID 57324251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate (CID 70373548) is methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OCCCN2CCC(CO)CC2(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate?
The InChIKey is LMKWFBIBLQEGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO4/c1-35-28(34)22-3-13-27(14-4-22)36-18-2-16-32-17-15-21(20-33)19-29(32,23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h3-14,21,33H,2,15-20H2,1H3.
What are the key properties of methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate?
methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate has a molecular weight of 495.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2,2-bis(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]propoxy]benzoate is sourced from PubChem (CID 70373548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).