methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate

C25H28F2N2O3 — CID 90032957

IUPACmethyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(C#N)c2)c(F)c1
InChIInChI=1S/C25H28F2N2O3/c1-25(2,27)16-29-10-8-17(9-11-29)15-32-23-7-5-18(12-20(23)14-28)21-6-4-19(13-22(21)26)24(30)31-3/h4-7,12-13,17H,8-11,15-16H2,1-3H3
InChIKeyVRMAGNGARUOCNQ-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.99
Rot. Bonds7

About methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate

methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate (PubChem CID 90032957) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
PubChem CID90032957
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(C#N)c2)c(F)c1
InChIInChI=1S/C25H28F2N2O3/c1-25(2,27)16-29-10-8-17(9-11-29)15-32-23-7-5-18(12-20(23)14-28)21-6-4-19(13-22(21)26)24(30)31-3/h4-7,12-13,17H,8-11,15-16H2,1-3H3
InChIKeyVRMAGNGARUOCNQ-UHFFFAOYSA-N
XLogP4.99
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate with MolForge

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Related Compounds

4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
5-[2-fluoro-4-[(3R)-3-hydroxypiperidine-1-carbonyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90017907
(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 134420619
2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile
CID 146229107
5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 134420806
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118109699
methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate
CID 118109660
methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate
CID 118110088
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 129098762
(2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate (CID 90032957) is methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)F)CC3)c(C#N)c2)c(F)c1.
What is the InChIKey of methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
The InChIKey is VRMAGNGARUOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-25(2,27)16-29-10-8-17(9-11-29)15-32-23-7-5-18(12-20(23)14-28)21-6-4-19(13-22(21)26)24(30)31-3/h4-7,12-13,17H,8-11,15-16H2,1-3H3.
What are the key properties of methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate?
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate has a molecular weight of 442.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate is sourced from PubChem (CID 90032957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).