1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

C20H21ClFN5O4 — CID 25413876

IUPAC1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O4/c21-15-3-6-17(18(11-15)27(30)31)25-7-9-26(10-8-25)19(28)13-24-20(29)23-12-14-1-4-16(22)5-2-14/h1-6,11H,7-10,12-13H2,(H2,23,24,29)
InChIKeyWKGZOCBUJNDGOH-UHFFFAOYSA-N
MW449.87 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 25413876) has the molecular formula C20H21ClFN5O4 and a molecular weight of 449.87 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID25413876
Molecular FormulaC20H21ClFN5O4
Molecular Weight449.87 g/mol
Exact Mass449.13
IUPAC Name1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O4/c21-15-3-6-17(18(11-15)27(30)31)25-7-9-26(10-8-25)19(28)13-24-20(29)23-12-14-1-4-16(22)5-2-14/h1-6,11H,7-10,12-13H2,(H2,23,24,29)
InChIKeyWKGZOCBUJNDGOH-UHFFFAOYSA-N
XLogP2.54
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 38516128
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 22829875
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
N-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24635076

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (CID 25413876) is 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is WKGZOCBUJNDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O4/c21-15-3-6-17(18(11-15)27(30)31)25-7-9-26(10-8-25)19(28)13-24-20(29)23-12-14-1-4-16(22)5-2-14/h1-6,11H,7-10,12-13H2,(H2,23,24,29).
What are the key properties of 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 449.87 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 25413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).