5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide

C24H13Cl2F3N4O2 — CID 3125061

IUPAC5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3cccc(C(F)(F)F)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C24H13Cl2F3N4O2/c25-14-4-6-18(26)17(11-14)21-8-9-22(35-21)23(34)30-15-5-7-19-20(12-15)32-33(31-19)16-3-1-2-13(10-16)24(27,28)29/h1-12H,(H,30,34)
InChIKeyYFGXGKAIPWOLTA-UHFFFAOYSA-N
MW517.29 g/mol
LogP7.26
Rot. Bonds4

About 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide (PubChem CID 3125061) has the molecular formula C24H13Cl2F3N4O2 and a molecular weight of 517.29 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide
PubChem CID3125061
Molecular FormulaC24H13Cl2F3N4O2
Molecular Weight517.29 g/mol
Exact Mass516.04
IUPAC Name5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3cccc(C(F)(F)F)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C24H13Cl2F3N4O2/c25-14-4-6-18(26)17(11-14)21-8-9-22(35-21)23(34)30-15-5-7-19-20(12-15)32-33(31-19)16-3-1-2-13(10-16)24(27,28)29/h1-12H,(H,30,34)
InChIKeyYFGXGKAIPWOLTA-UHFFFAOYSA-N
XLogP7.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.29
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide (CID 3125061) is 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide is O=C(Nc1ccc2nn(-c3cccc(C(F)(F)F)c3)nc2c1)c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is YFGXGKAIPWOLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F3N4O2/c25-14-4-6-18(26)17(11-14)21-8-9-22(35-21)23(34)30-15-5-7-19-20(12-15)32-33(31-19)16-3-1-2-13(10-16)24(27,28)29/h1-12H,(H,30,34).
What are the key properties of 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 517.29 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 3125061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).