5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile

C30H37F2N3O2 — CID 146228900

IUPAC5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(Cc3ccc(CC(=O)N4CCCC4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C30H37F2N3O2/c1-30(2,32)21-34-13-9-22(10-14-34)20-37-27-8-7-24(26(17-27)19-33)15-23-5-6-25(28(31)16-23)18-29(36)35-11-3-4-12-35/h5-8,16-17,22H,3-4,9-15,18,20-21H2,1-2H3
InChIKeySCAVUFQJYMYEIC-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.29
Rot. Bonds9

About 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile

5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile (PubChem CID 146228900) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
PubChem CID146228900
Molecular FormulaC30H37F2N3O2
Molecular Weight509.64 g/mol
Exact Mass509.29
IUPAC Name5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(Cc3ccc(CC(=O)N4CCCC4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C30H37F2N3O2/c1-30(2,32)21-34-13-9-22(10-14-34)20-37-27-8-7-24(26(17-27)19-33)15-23-5-6-25(28(31)16-23)18-29(36)35-11-3-4-12-35/h5-8,16-17,22H,3-4,9-15,18,20-21H2,1-2H3
InChIKeySCAVUFQJYMYEIC-UHFFFAOYSA-N
XLogP5.29
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
[3-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017334
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
CID 118147891
(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018385
(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide
CID 90018441
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
5-[2-fluoro-4-[(3R)-3-hydroxypiperidine-1-carbonyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90017907
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
CID 141382191
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile (CID 146228900) is 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile is CC(C)(F)CN1CCC(COc2ccc(Cc3ccc(CC(=O)N4CCCC4)c(F)c3)c(C#N)c2)CC1.
What is the InChIKey of 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile?
The InChIKey is SCAVUFQJYMYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-30(2,32)21-34-13-9-22(10-14-34)20-37-27-8-7-24(26(17-27)19-33)15-23-5-6-25(28(31)16-23)18-29(36)35-11-3-4-12-35/h5-8,16-17,22H,3-4,9-15,18,20-21H2,1-2H3.
What are the key properties of 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile?
5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile has a molecular weight of 509.64 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 146228900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).