methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

C25H28Cl2FNO3 — CID 118110470

IUPACmethyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(C)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2FNO3/c1-15(18-9-19(26)11-20(27)10-18)29-7-5-16(6-8-29)14-32-24-13-23(28)22(25(30)31-2)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyLPCFRQGQRPJFQI-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.65
Rot. Bonds7

About methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (PubChem CID 118110470) has the molecular formula C25H28Cl2FNO3 and a molecular weight of 480.41 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
PubChem CID118110470
Molecular FormulaC25H28Cl2FNO3
Molecular Weight480.41 g/mol
Exact Mass479.14
IUPAC Namemethyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(C)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2FNO3/c1-15(18-9-19(26)11-20(27)10-18)29-7-5-16(6-8-29)14-32-24-13-23(28)22(25(30)31-2)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyLPCFRQGQRPJFQI-UHFFFAOYSA-N
XLogP6.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563
methyl 4-[2-[1-[2-cyano-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]ethoxy]-5-cyclopropyl-2-fluorobenzoate
CID 145194281
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
CID 160980254
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110701

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (CID 118110470) is methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(OCC2CCN(C(C)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The InChIKey is LPCFRQGQRPJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FNO3/c1-15(18-9-19(26)11-20(27)10-18)29-7-5-16(6-8-29)14-32-24-13-23(28)22(25(30)31-2)12-21(24)17-3-4-17/h9-13,15-17H,3-8,14H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate has a molecular weight of 480.41 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 118110470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).