(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide

C14H16FN5O3 — CID 95333169

IUPAC(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
SMILESCn1cnc([N+](=O)[O-])c1NC[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C14H16FN5O3/c1-19-8-18-14(20(22)23)13(19)17-7-10(12(16)21)6-9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3,(H2,16,21)/t10-/m1/s1
InChIKeyVEIKBRKPJZJVFA-SNVBAGLBSA-N
MW321.31 g/mol
LogP1.22
Rot. Bonds7

About (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide

(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide (PubChem CID 95333169) has the molecular formula C14H16FN5O3 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
PubChem CID95333169
Molecular FormulaC14H16FN5O3
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide
SMILESCn1cnc([N+](=O)[O-])c1NC[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C14H16FN5O3/c1-19-8-18-14(20(22)23)13(19)17-7-10(12(16)21)6-9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3,(H2,16,21)/t10-/m1/s1
InChIKeyVEIKBRKPJZJVFA-SNVBAGLBSA-N
XLogP1.22
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide?
The IUPAC name of (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide (CID 95333169) is (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide.
What is the SMILES notation for (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide?
The canonical SMILES for (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide is Cn1cnc([N+](=O)[O-])c1NC[C@@H](Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide?
The InChIKey is VEIKBRKPJZJVFA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16FN5O3/c1-19-8-18-14(20(22)23)13(19)17-7-10(12(16)21)6-9-2-4-11(15)5-3-9/h2-5,8,10,17H,6-7H2,1H3,(H2,16,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide?
(2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide has a molecular weight of 321.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenyl)methyl]-3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanamide is sourced from PubChem (CID 95333169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).