2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile

C20H23F3N4O2 — CID 75473611

IUPAC2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCN(C3CCCN(CC(F)(F)F)C3=O)CC2)c1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)14-27-8-2-5-17(19(27)29)25-9-11-26(12-10-25)18(28)16-4-1-3-15(13-16)6-7-24/h1,3-4,13,17H,2,5-6,8-12,14H2
InChIKeyJJPRVVRCMIYQRC-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.06
Rot. Bonds4

About 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile

2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile (PubChem CID 75473611) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile
PubChem CID75473611
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCN(C3CCCN(CC(F)(F)F)C3=O)CC2)c1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)14-27-8-2-5-17(19(27)29)25-9-11-26(12-10-25)18(28)16-4-1-3-15(13-16)6-7-24/h1,3-4,13,17H,2,5-6,8-12,14H2
InChIKeyJJPRVVRCMIYQRC-UHFFFAOYSA-N
XLogP2.06
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile 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

(3S)-3-[4-(2-methylpyridine-3-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97342812
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
(3S)-1-benzyl-3-[4-[4-(cyclopropylmethoxy)benzoyl]piperazin-1-yl]piperidin-2-one
CID 100680036
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
(3S)-1-[3-(cyanomethyl)benzoyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348456
(3R)-1-[3-(cyanomethyl)benzoyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348457
1-benzyl-3-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]piperidin-2-one
CID 119033850
3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75469540

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile (CID 75473611) is 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile is N#CCc1cccc(C(=O)N2CCN(C3CCCN(CC(F)(F)F)C3=O)CC2)c1.
What is the InChIKey of 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is JJPRVVRCMIYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)14-27-8-2-5-17(19(27)29)25-9-11-26(12-10-25)18(28)16-4-1-3-15(13-16)6-7-24/h1,3-4,13,17H,2,5-6,8-12,14H2.
What are the key properties of 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile?
2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 408.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 75473611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).