2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

C29H35F2N3O3 — CID 90018637

IUPAC2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC(O)C4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C29H35F2N3O3/c1-29(2,31)19-33-12-9-20(10-13-33)18-37-24-6-8-25(22(14-24)16-32)21-5-7-26(27(30)15-21)28(36)34-11-3-4-23(35)17-34/h5-8,14-15,20,23,35H,3-4,9-13,17-19H2,1-2H3
InChIKeyLADLYWGKEVBVFZ-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.80
Rot. Bonds7

About 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 90018637) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID90018637
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Name2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC(O)C4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C29H35F2N3O3/c1-29(2,31)19-33-12-9-20(10-13-33)18-37-24-6-8-25(22(14-24)16-32)21-5-7-26(27(30)15-21)28(36)34-11-3-4-23(35)17-34/h5-8,14-15,20,23,35H,3-4,9-13,17-19H2,1-2H3
InChIKeyLADLYWGKEVBVFZ-UHFFFAOYSA-N
XLogP4.80
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017646
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
[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
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]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 138672568
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420693

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (CID 90018637) is 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC(O)C4)c(F)c3)c(C#N)c2)CC1.
What is the InChIKey of 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is LADLYWGKEVBVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O3/c1-29(2,31)19-33-12-9-20(10-13-33)18-37-24-6-8-25(22(14-24)16-32)21-5-7-26(27(30)15-21)28(36)34-11-3-4-23(35)17-34/h5-8,14-15,20,23,35H,3-4,9-13,17-19H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 511.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 90018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).