(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

C19H22FN3O — CID 31789000

IUPAC(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C19H22FN3O/c20-17-8-6-15(7-9-17)18(14-21)22-10-12-23(13-11-22)19(24)16-4-2-1-3-5-16/h1-2,6-9,16,18H,3-5,10-13H2/t16-,18-/m0/s1
InChIKeyXXEXZIRQFXZNJO-WMZOPIPTSA-N
MW327.40 g/mol
LogP2.89
Rot. Bonds3

About (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (PubChem CID 31789000) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
PubChem CID31789000
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
SMILESN#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C19H22FN3O/c20-17-8-6-15(7-9-17)18(14-21)22-10-12-23(13-11-22)19(24)16-4-2-1-3-5-16/h1-2,6-9,16,18H,3-5,10-13H2/t16-,18-/m0/s1
InChIKeyXXEXZIRQFXZNJO-WMZOPIPTSA-N
XLogP2.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349596
4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43072714
[(1S)-cyclohex-3-en-1-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 96571910
2-(4-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110349610
(2R)-2-(4-bromophenyl)-2-[4-[(4S)-2-oxopiperidine-4-carbonyl]piperazin-1-yl]acetonitrile
CID 97252682
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 155894968
2-(4-chlorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 110350186
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
[(1R)-cyclohex-3-en-1-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 97417335
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 99882951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile (CID 31789000) is (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CC=CCC2)CC1.
What is the InChIKey of (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is XXEXZIRQFXZNJO-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H22FN3O/c20-17-8-6-15(7-9-17)18(14-21)22-10-12-23(13-11-22)19(24)16-4-2-1-3-5-16/h1-2,6-9,16,18H,3-5,10-13H2/t16-,18-/m0/s1.
What are the key properties of (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile?
(2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 327.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(1R)-cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 31789000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).