[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone

C18H16FN5O3 — CID 1469824

IUPAC[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C18H16FN5O3/c19-13-3-6-17-16(11-13)20-21-23(17)14-7-9-22(10-8-14)18(25)12-1-4-15(5-2-12)24(26)27/h1-6,11,14H,7-10H2
InChIKeyHOXGKZNTTWKKSA-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.96
Rot. Bonds3

About [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone

[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 1469824) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID1469824
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C18H16FN5O3/c19-13-3-6-17-16(11-13)20-21-23(17)14-7-9-22(10-8-14)18(25)12-1-4-15(5-2-12)24(26)27/h1-6,11,14H,7-10H2
InChIKeyHOXGKZNTTWKKSA-UHFFFAOYSA-N
XLogP2.96
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
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 [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone (CID 1469824) is [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is HOXGKZNTTWKKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c19-13-3-6-17-16(11-13)20-21-23(17)14-7-9-22(10-8-14)18(25)12-1-4-15(5-2-12)24(26)27/h1-6,11,14H,7-10H2.
What are the key properties of [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 369.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1469824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).