N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide

C29H25FN4O3 — CID 123131733

IUPACN-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C29H25FN4O3/c30-22-11-13-23(14-12-22)31-29(36)9-5-4-8-24-19-34(33-32-24)18-20-10-15-27-25(16-20)26(35)17-28(37-27)21-6-2-1-3-7-21/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
InChIKeyHAFUKNLUJCMQGI-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.59
Rot. Bonds9

About N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide

N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide (PubChem CID 123131733) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
PubChem CID123131733
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC NameN-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C29H25FN4O3/c30-22-11-13-23(14-12-22)31-29(36)9-5-4-8-24-19-34(33-32-24)18-20-10-15-27-25(16-20)26(35)17-28(37-27)21-6-2-1-3-7-21/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
InChIKeyHAFUKNLUJCMQGI-UHFFFAOYSA-N
XLogP5.59
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The IUPAC name of N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide (CID 123131733) is N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide is O=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The InChIKey is HAFUKNLUJCMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c30-22-11-13-23(14-12-22)31-29(36)9-5-4-8-24-19-34(33-32-24)18-20-10-15-27-25(16-20)26(35)17-28(37-27)21-6-2-1-3-7-21/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36).
What are the key properties of N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide has a molecular weight of 496.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide is sourced from PubChem (CID 123131733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).