5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile

C30H38F2N4O2 — CID 138672568

IUPAC5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCCC(F)(CC)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C30H38F2N4O2/c1-3-30(32,4-2)20-35-12-9-21(10-13-35)18-34-24-6-8-26(23(15-24)17-33)22-5-7-27(28(31)16-22)29(38)36-14-11-25(37)19-36/h5-8,15-16,21,25,34,37H,3-4,9-14,18-20H2,1-2H3
InChIKeyFYFBGYHXTLNSLB-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.22
Rot. Bonds9

About 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile

5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile (PubChem CID 138672568) has the molecular formula C30H38F2N4O2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile
PubChem CID138672568
Molecular FormulaC30H38F2N4O2
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile
SMILESCCC(F)(CC)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C30H38F2N4O2/c1-3-30(32,4-2)20-35-12-9-21(10-13-35)18-34-24-6-8-26(23(15-24)17-33)22-5-7-27(28(31)16-22)29(38)36-14-11-25(37)19-36/h5-8,15-16,21,25,34,37H,3-4,9-14,18-20H2,1-2H3
InChIKeyFYFBGYHXTLNSLB-UHFFFAOYSA-N
XLogP5.22
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017668
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
[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
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
1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109978
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90018763

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile (CID 138672568) is 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile is CCC(F)(CC)CN1CCC(CNc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)c(C#N)c2)CC1.
What is the InChIKey of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is FYFBGYHXTLNSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O2/c1-3-30(32,4-2)20-35-12-9-21(10-13-35)18-34-24-6-8-26(23(15-24)17-33)22-5-7-27(28(31)16-22)29(38)36-14-11-25(37)19-36/h5-8,15-16,21,25,34,37H,3-4,9-14,18-20H2,1-2H3.
What are the key properties of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile?
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 524.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 138672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).