1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea

C20H22FN5O5 — CID 55502907

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN5O5/c1-2-4-17(23-20(29)22-12-13-7-9-15(21)10-8-13)19(28)25-24-18(27)14-5-3-6-16(11-14)26(30)31/h3,5-11,17H,2,4,12H2,1H3,(H,24,27)(H,25,28)(H2,22,23,29)
InChIKeyZHDYTXSLSLKGDM-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.16
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea (PubChem CID 55502907) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
PubChem CID55502907
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN5O5/c1-2-4-17(23-20(29)22-12-13-7-9-15(21)10-8-13)19(28)25-24-18(27)14-5-3-6-16(11-14)26(30)31/h3,5-11,17H,2,4,12H2,1H3,(H,24,27)(H,25,28)(H2,22,23,29)
InChIKeyZHDYTXSLSLKGDM-UHFFFAOYSA-N
XLogP2.16
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.16
H-Bond Donors ≤ 54
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

N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502654
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]pentan-2-yl]urea
CID 46521288
4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18275153
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 95246746
2-[(4-fluorophenyl)methylcarbamoylamino]-N-phenylmethoxypentanamide
CID 51323356
1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 26026086
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea (CID 55502907) is 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea?
The InChIKey is ZHDYTXSLSLKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-2-4-17(23-20(29)22-12-13-7-9-15(21)10-8-13)19(28)25-24-18(27)14-5-3-6-16(11-14)26(30)31/h3,5-11,17H,2,4,12H2,1H3,(H,24,27)(H,25,28)(H2,22,23,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea has a molecular weight of 431.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea is sourced from PubChem (CID 55502907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).