5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide

C23H14ClFN4O — CID 5175040

IUPAC5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H14ClFN4O/c24-20-6-2-3-17-18(20)4-1-5-19(17)23(30)26-15-9-12-21-22(13-15)28-29(27-21)16-10-7-14(25)8-11-16/h1-13H,(H,26,30)
InChIKeyULLZYOFYSRQZEE-UHFFFAOYSA-N
MW416.84 g/mol
LogP5.62
Rot. Bonds3

About 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide

5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide (PubChem CID 5175040) has the molecular formula C23H14ClFN4O and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide
PubChem CID5175040
Molecular FormulaC23H14ClFN4O
Molecular Weight416.84 g/mol
Exact Mass416.08
IUPAC Name5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H14ClFN4O/c24-20-6-2-3-17-18(20)4-1-5-19(17)23(30)26-15-9-12-21-22(13-15)28-29(27-21)16-10-7-14(25)8-11-16/h1-13H,(H,26,30)
InChIKeyULLZYOFYSRQZEE-UHFFFAOYSA-N
XLogP5.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.84
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide (CID 5175040) is 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide is O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12.
What is the InChIKey of 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide?
The InChIKey is ULLZYOFYSRQZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4O/c24-20-6-2-3-17-18(20)4-1-5-19(17)23(30)26-15-9-12-21-22(13-15)28-29(27-21)16-10-7-14(25)8-11-16/h1-13H,(H,26,30).
What are the key properties of 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide?
5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-fluorophenyl)benzotriazol-5-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 5175040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).