N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide

C21H17FN4O3 — CID 5035579

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1OC
InChIInChI=1S/C21H17FN4O3/c1-28-19-10-3-13(11-20(19)29-2)21(27)23-15-6-9-17-18(12-15)25-26(24-17)16-7-4-14(22)5-8-16/h3-12H,1-2H3,(H,23,27)
InChIKeyTYQNINLPYZHHQV-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.83
Rot. Bonds5

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide (PubChem CID 5035579) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
PubChem CID5035579
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1OC
InChIInChI=1S/C21H17FN4O3/c1-28-19-10-3-13(11-20(19)29-2)21(27)23-15-6-9-17-18(12-15)25-26(24-17)16-7-4-14(22)5-8-16/h3-12H,1-2H3,(H,23,27)
InChIKeyTYQNINLPYZHHQV-UHFFFAOYSA-N
XLogP3.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220047
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-propoxybenzamide
CID 17219968
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 29093869
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 19577633
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide (CID 5035579) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1OC.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is TYQNINLPYZHHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-28-19-10-3-13(11-20(19)29-2)21(27)23-15-6-9-17-18(12-15)25-26(24-17)16-7-4-14(22)5-8-16/h3-12H,1-2H3,(H,23,27).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 392.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5035579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).