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

C22H19FN4O4 — CID 1123637

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc(OC)c1OC
InChIInChI=1S/C22H19FN4O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)22(28)24-15-6-9-17-18(12-15)26-27(25-17)16-7-4-14(23)5-8-16/h4-12H,1-3H3,(H,24,28)
InChIKeySCVXUZALFYWQGU-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.84
Rot. Bonds6

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

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1123637) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
PubChem CID1123637
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc(OC)c1OC
InChIInChI=1S/C22H19FN4O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)22(28)24-15-6-9-17-18(12-15)26-27(25-17)16-7-4-14(23)5-8-16/h4-12H,1-3H3,(H,24,28)
InChIKeySCVXUZALFYWQGU-UHFFFAOYSA-N
XLogP3.84
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide (CID 1123637) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc(OC)c1OC.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is SCVXUZALFYWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)22(28)24-15-6-9-17-18(12-15)26-27(25-17)16-7-4-14(23)5-8-16/h4-12H,1-3H3,(H,24,28).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 422.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1123637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).