N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide

C18H17FN4O2 — CID 75437762

IUPACN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C18H17FN4O2/c1-11(9-17(24)12-3-6-14(19)7-4-12)20-18(25)13-5-8-16-15(10-13)21-22-23(16)2/h3-8,10-11H,9H2,1-2H3,(H,20,25)
InChIKeyCGCBMEUYKLANIV-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.50
Rot. Bonds5

About N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide

N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide (PubChem CID 75437762) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
PubChem CID75437762
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C18H17FN4O2/c1-11(9-17(24)12-3-6-14(19)7-4-12)20-18(25)13-5-8-16-15(10-13)21-22-23(16)2/h3-8,10-11H,9H2,1-2H3,(H,20,25)
InChIKeyCGCBMEUYKLANIV-UHFFFAOYSA-N
XLogP2.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]benzotriazole-5-carboxamide
CID 56750222
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
CID 112713248
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
N-(2-amino-1-cyclopropylethyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119612905
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide
CID 75437795
N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
4-acetyl-N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiophene-2-carboxamide
CID 75437787

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide (CID 75437762) is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide is CC(CC(=O)c1ccc(F)cc1)NC(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide?
The InChIKey is CGCBMEUYKLANIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-11(9-17(24)12-3-6-14(19)7-4-12)20-18(25)13-5-8-16-15(10-13)21-22-23(16)2/h3-8,10-11H,9H2,1-2H3,(H,20,25).
What are the key properties of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide?
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 75437762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).