(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C20H17ClFN5O3 — CID 108854829

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17ClFN5O3/c21-18-6-5-17(27(29)30)11-19(18)24-13-14(12-23)20(28)26-9-7-25(8-10-26)16-3-1-15(22)2-4-16/h1-6,11,13,24H,7-10H2/b14-13-
InChIKeyANMNTIFVODULRS-YPKPFQOOSA-N
MW429.84 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108854829) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108854829
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17ClFN5O3/c21-18-6-5-17(27(29)30)11-19(18)24-13-14(12-23)20(28)26-9-7-25(8-10-26)16-3-1-15(22)2-4-16/h1-6,11,13,24H,7-10H2/b14-13-
InChIKeyANMNTIFVODULRS-YPKPFQOOSA-N
XLogP3.56
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108854800
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108854829) is (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is ANMNTIFVODULRS-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-18-6-5-17(27(29)30)11-19(18)24-13-14(12-23)20(28)26-9-7-25(8-10-26)16-3-1-15(22)2-4-16/h1-6,11,13,24H,7-10H2/b14-13-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 429.84 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108854829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).