N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide

C21H21FN4O4 — CID 9020153

IUPACN-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H21FN4O4/c22-17-5-3-6-18(14-17)23-20(27)15-24-10-12-25(13-11-24)21(28)9-8-16-4-1-2-7-19(16)26(29)30/h1-9,14H,10-13,15H2,(H,23,27)/b9-8+
InChIKeyORFNYQITMAOBSY-CMDGGOBGSA-N
MW412.42 g/mol
LogP2.53
Rot. Bonds6

About N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 9020153) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID9020153
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H21FN4O4/c22-17-5-3-6-18(14-17)23-20(27)15-24-10-12-25(13-11-24)21(28)9-8-16-4-1-2-7-19(16)26(29)30/h1-9,14H,10-13,15H2,(H,23,27)/b9-8+
InChIKeyORFNYQITMAOBSY-CMDGGOBGSA-N
XLogP2.53
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020095
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020377
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
N-(3-fluorophenyl)-2-[4-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020299
N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 111105291
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide (CID 9020153) is N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is ORFNYQITMAOBSY-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21FN4O4/c22-17-5-3-6-18(14-17)23-20(27)15-24-10-12-25(13-11-24)21(28)9-8-16-4-1-2-7-19(16)26(29)30/h1-9,14H,10-13,15H2,(H,23,27)/b9-8+.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 412.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9020153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).