(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C20H17BrFN3O — CID 2423313

IUPAC(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Br)c1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17BrFN3O/c21-17-5-3-4-15(13-17)12-16(14-23)20(26)25-10-8-24(9-11-25)19-7-2-1-6-18(19)22/h1-7,12-13H,8-11H2/b16-12-
InChIKeyYMMWQKBISFYOQG-VBKFSLOCSA-N
MW414.28 g/mol
LogP3.84
Rot. Bonds3

About (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 2423313) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID2423313
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Br)c1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17BrFN3O/c21-17-5-3-4-15(13-17)12-16(14-23)20(26)25-10-8-24(9-11-25)19-7-2-1-6-18(19)22/h1-7,12-13H,8-11H2/b16-12-
InChIKeyYMMWQKBISFYOQG-VBKFSLOCSA-N
XLogP3.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 9341037
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9337863
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 2423313) is (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/c1cccc(Br)c1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is YMMWQKBISFYOQG-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c21-17-5-3-4-15(13-17)12-16(14-23)20(26)25-10-8-24(9-11-25)19-7-2-1-6-18(19)22/h1-7,12-13H,8-11H2/b16-12-.
What are the key properties of (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 414.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 2423313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).