2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile

C33H44FN3O — CID 146229107

IUPAC2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile
SMILESC=C(c1ccc(-c2ccc(OCC3CCN(CC(C)(CC)CC)CC3)c(C#N)c2)c(F)c1)N1CCCCC1
InChIInChI=1S/C33H44FN3O/c1-5-33(4,6-2)24-36-18-14-26(15-19-36)23-38-32-13-11-28(20-29(32)22-35)30-12-10-27(21-31(30)34)25(3)37-16-8-7-9-17-37/h10-13,20-21,26H,3,5-9,14-19,23-24H2,1-2,4H3
InChIKeyNYIUKLWJBLQEHE-UHFFFAOYSA-N
MW517.73 g/mol
LogP7.74
Rot. Bonds10

About 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile

2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile (PubChem CID 146229107) has the molecular formula C33H44FN3O and a molecular weight of 517.73 g/mol. Its IUPAC name is 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile
PubChem CID146229107
Molecular FormulaC33H44FN3O
Molecular Weight517.73 g/mol
Exact Mass517.35
IUPAC Name2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile
SMILESC=C(c1ccc(-c2ccc(OCC3CCN(CC(C)(CC)CC)CC3)c(C#N)c2)c(F)c1)N1CCCCC1
InChIInChI=1S/C33H44FN3O/c1-5-33(4,6-2)24-36-18-14-26(15-19-36)23-38-32-13-11-28(20-29(32)22-35)30-12-10-27(21-31(30)34)25(3)37-16-8-7-9-17-37/h10-13,20-21,26H,3,5-9,14-19,23-24H2,1-2,4H3
InChIKeyNYIUKLWJBLQEHE-UHFFFAOYSA-N
XLogP7.74
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90032957
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
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
5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile
CID 146229120
1-[1-[3-fluoro-4-[3-fluoro-4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]ethenyl]piperidin-3-ol
CID 146229151
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 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123345486
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 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile?
The IUPAC name of 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile (CID 146229107) is 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile?
The canonical SMILES for 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile is C=C(c1ccc(-c2ccc(OCC3CCN(CC(C)(CC)CC)CC3)c(C#N)c2)c(F)c1)N1CCCCC1.
What is the InChIKey of 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile?
The InChIKey is NYIUKLWJBLQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O/c1-5-33(4,6-2)24-36-18-14-26(15-19-36)23-38-32-13-11-28(20-29(32)22-35)30-12-10-27(21-31(30)34)25(3)37-16-8-7-9-17-37/h10-13,20-21,26H,3,5-9,14-19,23-24H2,1-2,4H3.
What are the key properties of 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile?
2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile has a molecular weight of 517.73 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]methoxy]-5-[2-fluoro-4-(1-piperidin-1-ylethenyl)phenyl]benzonitrile is sourced from PubChem (CID 146229107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).