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

C25H25Cl2FN2O3 — CID 118120757

IUPACmethyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C#N)CC2)cc1F
InChIInChI=1S/C25H25Cl2FN2O3/c1-32-25(31)20-10-19(16-2-3-16)24(11-23(20)28)33-14-15-4-6-30(7-5-15)13-17-8-18(26)9-22(27)21(17)12-29/h8-11,15-16H,2-7,13-14H2,1H3
InChIKeyWJRHMCNOLMTJKY-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.96
Rot. Bonds7

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

methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (PubChem CID 118120757) has the molecular formula C25H25Cl2FN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
PubChem CID118120757
Molecular FormulaC25H25Cl2FN2O3
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Namemethyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C#N)CC2)cc1F
InChIInChI=1S/C25H25Cl2FN2O3/c1-32-25(31)20-10-19(16-2-3-16)24(11-23(20)28)33-14-15-4-6-30(7-5-15)13-17-8-18(26)9-22(27)21(17)12-29/h8-11,15-16H,2-7,13-14H2,1H3
InChIKeyWJRHMCNOLMTJKY-UHFFFAOYSA-N
XLogP5.96
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (CID 118120757) is methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3C#N)CC2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The InChIKey is WJRHMCNOLMTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O3/c1-32-25(31)20-10-19(16-2-3-16)24(11-23(20)28)33-14-15-4-6-30(7-5-15)13-17-8-18(26)9-22(27)21(17)12-29/h8-11,15-16H,2-7,13-14H2,1H3.
What are the key properties of methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate has a molecular weight of 491.39 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-cyanophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 118120757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).