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

C30H30Cl2FNO3 — CID 118110472

IUPACmethyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C30H30Cl2FNO3/c1-36-30(35)26-16-25(20-7-8-20)28(17-27(26)33)37-18-19-9-11-34(12-10-19)29(21-5-3-2-4-6-21)22-13-23(31)15-24(32)14-22/h2-6,13-17,19-20,29H,7-12,18H2,1H3
InChIKeyCPIUHQULRGLTJU-UHFFFAOYSA-N
MW542.48 g/mol
LogP7.68
Rot. Bonds8

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

methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (PubChem CID 118110472) has the molecular formula C30H30Cl2FNO3 and a molecular weight of 542.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
PubChem CID118110472
Molecular FormulaC30H30Cl2FNO3
Molecular Weight542.48 g/mol
Exact Mass541.16
IUPAC Namemethyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C30H30Cl2FNO3/c1-36-30(35)26-16-25(20-7-8-20)28(17-27(26)33)37-18-19-9-11-34(12-10-19)29(21-5-3-2-4-6-21)22-13-23(31)15-24(32)14-22/h2-6,13-17,19-20,29H,7-12,18H2,1H3
InChIKeyCPIUHQULRGLTJU-UHFFFAOYSA-N
XLogP7.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
CID 144850083
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
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450964
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
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
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (CID 118110472) is methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The InChIKey is CPIUHQULRGLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FNO3/c1-36-30(35)26-16-25(20-7-8-20)28(17-27(26)33)37-18-19-9-11-34(12-10-19)29(21-5-3-2-4-6-21)22-13-23(31)15-24(32)14-22/h2-6,13-17,19-20,29H,7-12,18H2,1H3.
What are the key properties of methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate has a molecular weight of 542.48 g/mol, XLogP of 7.68, 8 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-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 118110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).