[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid

C15H16ClFN4O5 — CID 174474213

IUPAC[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(F)cc1)CC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C15H16ClFN4O5/c16-14-19-13(21(25)26)8-20(14)7-12(22)6-11(18-15(23)24)5-9-1-3-10(17)4-2-9/h1-4,8,11-12,18,22H,5-7H2,(H,23,24)
InChIKeyCPQIIQXEWACWFF-UHFFFAOYSA-N
MW386.77 g/mol
LogP2.21
Rot. Bonds8

About [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid

[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid (PubChem CID 174474213) has the molecular formula C15H16ClFN4O5 and a molecular weight of 386.77 g/mol. Its IUPAC name is [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid
PubChem CID174474213
Molecular FormulaC15H16ClFN4O5
Molecular Weight386.77 g/mol
Exact Mass386.08
IUPAC Name[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(F)cc1)CC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C15H16ClFN4O5/c16-14-19-13(21(25)26)8-20(14)7-12(22)6-11(18-15(23)24)5-9-1-3-10(17)4-2-9/h1-4,8,11-12,18,22H,5-7H2,(H,23,24)
InChIKeyCPQIIQXEWACWFF-UHFFFAOYSA-N
XLogP2.21
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
CID 14621556
4-(4-fluorophenyl)-3-(iodoamino)butanoic acid
CID 154929108
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 49011641
4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 174474031
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
CID 95333169
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
N-[1-(4-fluorophenyl)butan-2-yl]acetamide
CID 167041823
[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamic acid
CID 139979598
3-[(4-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 82296233

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid?
The IUPAC name of [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid (CID 174474213) is [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid?
The canonical SMILES for [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid is O=C(O)NC(Cc1ccc(F)cc1)CC(O)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid?
The InChIKey is CPQIIQXEWACWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O5/c16-14-19-13(21(25)26)8-20(14)7-12(22)6-11(18-15(23)24)5-9-1-3-10(17)4-2-9/h1-4,8,11-12,18,22H,5-7H2,(H,23,24).
What are the key properties of [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid?
[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid has a molecular weight of 386.77 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid is sourced from PubChem (CID 174474213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).