N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide

C14H18FN7O5 — CID 71055108

IUPACN-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])NC1CC(O)C(n2cc(CF)nn2)CC1O
InChIInChI=1S/C14H18FN7O5/c15-5-8-6-21(19-18-8)10-4-11(23)9(3-12(10)24)17-13(25)7-20-2-1-16-14(20)22(26)27/h1-2,6,9-12,23-24H,3-5,7H2,(H,17,25)
InChIKeyNOKUZXHCGOJZJL-UHFFFAOYSA-N
MW383.34 g/mol
LogP-0.91
Rot. Bonds6

About N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide

N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide (PubChem CID 71055108) has the molecular formula C14H18FN7O5 and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide
PubChem CID71055108
Molecular FormulaC14H18FN7O5
Molecular Weight383.34 g/mol
Exact Mass383.14
IUPAC NameN-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])NC1CC(O)C(n2cc(CF)nn2)CC1O
InChIInChI=1S/C14H18FN7O5/c15-5-8-6-21(19-18-8)10-4-11(23)9(3-12(10)24)17-13(25)7-20-2-1-16-14(20)22(26)27/h1-2,6,9-12,23-24H,3-5,7H2,(H,17,25)
InChIKeyNOKUZXHCGOJZJL-UHFFFAOYSA-N
XLogP-0.91
TPSA161.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-((18F)fluoromethyl)triazol-1-yl]-4-(2-nitroimidazol-1-yl)butane-2,3-diol
CID 25183522
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 148887354
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945
1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
CID 22904731
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
1-ethyl-2-nitroimidazole
CID 19802537
1-(deuteriomethyl)-4-[(2-nitroimidazol-1-yl)methyl]triazole
CID 58090788
4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole
CID 46215582

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide (CID 71055108) is N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide is O=C(Cn1ccnc1[N+](=O)[O-])NC1CC(O)C(n2cc(CF)nn2)CC1O.
What is the InChIKey of N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide?
The InChIKey is NOKUZXHCGOJZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN7O5/c15-5-8-6-21(19-18-8)10-4-11(23)9(3-12(10)24)17-13(25)7-20-2-1-16-14(20)22(26)27/h1-2,6,9-12,23-24H,3-5,7H2,(H,17,25).
What are the key properties of N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide?
N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide has a molecular weight of 383.34 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(fluoromethyl)triazol-1-yl]-2,5-dihydroxycyclohexyl]-2-(2-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 71055108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).