2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile

C22H21F3N4O — CID 10409530

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,14,20H,10-13H2,1H3/b19-14+
InChIKeyPPFAKNGGYYLOBM-XMHGGMMESA-N
MW414.43 g/mol
LogP3.74
Rot. Bonds4

About 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile

2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile (PubChem CID 10409530) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
PubChem CID10409530
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,14,20H,10-13H2,1H3/b19-14+
InChIKeyPPFAKNGGYYLOBM-XMHGGMMESA-N
XLogP3.74
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
Tagorizine
CID 6436051
UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 9911960
Pyridin-2-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2604307
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 5942248
3-(2-Oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)pyridine-2-carbonitrile
CID 9968265
N-(2-(1-benzylpiperidin-4-yl)ethyl)-N-(pyridin-4-yl)acetamide
CID 9974344
(4-Diphenylacetyl-piperazin-1-yl)-pyridin-3-yl-acetonitrile
CID 9978062
(2-Methyl-pyridin-3-yl)-[4-(3-phenyl-3-pyrrolidin-1-yl-propionyl)-piperazin-1-yl]-acetonitrile
CID 9979382

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile (CID 10409530) is 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile?
The InChIKey is PPFAKNGGYYLOBM-XMHGGMMESA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,14,20H,10-13H2,1H3/b19-14+.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile has a molecular weight of 414.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-[(E)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10409530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).