N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide

C27H21FN4O3 — CID 123131730

IUPACN-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C27H21FN4O3/c28-20-7-9-21(10-8-20)29-27(34)13-11-22-17-32(31-30-22)16-18-6-12-25-23(14-18)24(33)15-26(35-25)19-4-2-1-3-5-19/h1-10,12,14-15,17H,11,13,16H2,(H,29,34)
InChIKeyUBEXTJQKRUSKPQ-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.81
Rot. Bonds7

About N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide

N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide (PubChem CID 123131730) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
PubChem CID123131730
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC NameN-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C27H21FN4O3/c28-20-7-9-21(10-8-20)29-27(34)13-11-22-17-32(31-30-22)16-18-6-12-25-23(14-18)24(33)15-26(35-25)19-4-2-1-3-5-19/h1-10,12,14-15,17H,11,13,16H2,(H,29,34)
InChIKeyUBEXTJQKRUSKPQ-UHFFFAOYSA-N
XLogP4.81
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
2-[4-[4-[1-[2-[Benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
CID 71724582
2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
CID 123131754
2-{[4-([4-Oxo-2-phenyl-4h-chromen-6-ylamino]-methyl)-1h-1,2,3-triazol-1yl]methyl}benzonitrile
CID 133064672
4-(benzyloxy)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
CID 164614619
N-ethyl-4-[(4-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164614687
N-ethyl-4-[(2-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164616391
N-ethyl-4-[(3-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164619562
2-(Aminomethyl)-6-(1-phenyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484749
2-(Aminomethyl)-6-(1-benzyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484796
2-[4-[2-(aminomethyl)-4-oxochromen-6-yl]triazol-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 135261907

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide (CID 123131730) is N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide is O=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
The InChIKey is UBEXTJQKRUSKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c28-20-7-9-21(10-8-20)29-27(34)13-11-22-17-32(31-30-22)16-18-6-12-25-23(14-18)24(33)15-26(35-25)19-4-2-1-3-5-19/h1-10,12,14-15,17H,11,13,16H2,(H,29,34).
What are the key properties of N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide?
N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide has a molecular weight of 468.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 123131730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).