2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide

C26H20ClF3N6O2 — CID 175635827

IUPAC2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(c1ccc(-c2cnc[nH]2)cc1)C(c1cccc(Cl)c1)C(O)C(F)(F)F
InChIInChI=1S/C26H20ClF3N6O2/c27-18-5-3-4-17(12-18)24(25(38)26(28,29)30)36(19-10-8-16(9-11-19)21-13-31-15-32-21)23(37)14-35-22-7-2-1-6-20(22)33-34-35/h1-13,15,24-25,38H,14H2,(H,31,32)
InChIKeyIQVNLAZWDUAXGR-UHFFFAOYSA-N
MW540.93 g/mol
LogP5.17
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide (PubChem CID 175635827) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
PubChem CID175635827
Molecular FormulaC26H20ClF3N6O2
Molecular Weight540.93 g/mol
Exact Mass540.13
IUPAC Name2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
SMILESO=C(Cn1nnc2ccccc21)N(c1ccc(-c2cnc[nH]2)cc1)C(c1cccc(Cl)c1)C(O)C(F)(F)F
InChIInChI=1S/C26H20ClF3N6O2/c27-18-5-3-4-17(12-18)24(25(38)26(28,29)30)36(19-10-8-16(9-11-19)21-13-31-15-32-21)23(37)14-35-22-7-2-1-6-20(22)33-34-35/h1-13,15,24-25,38H,14H2,(H,31,32)
InChIKeyIQVNLAZWDUAXGR-UHFFFAOYSA-N
XLogP5.17
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide (CID 175635827) is 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide is O=C(Cn1nnc2ccccc21)N(c1ccc(-c2cnc[nH]2)cc1)C(c1cccc(Cl)c1)C(O)C(F)(F)F.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
The InChIKey is IQVNLAZWDUAXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-18-5-3-4-17(12-18)24(25(38)26(28,29)30)36(19-10-8-16(9-11-19)21-13-31-15-32-21)23(37)14-35-22-7-2-1-6-20(22)33-34-35/h1-13,15,24-25,38H,14H2,(H,31,32).
What are the key properties of 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide has a molecular weight of 540.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 175635827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).