2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

C19H12ClF6N5O2S — CID 90945290

IUPAC2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H12ClF6N5O2S/c1-17(7-27,12-6-10(34(33)19(24,25)26)2-3-11(12)16(28)32)8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31/h2-6H,8H2,1H3,(H2,28,32)
InChIKeyVWOSYQTUASGTRE-UHFFFAOYSA-N
MW523.85 g/mol
LogP4.31
Rot. Bonds5

About 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (PubChem CID 90945290) has the molecular formula C19H12ClF6N5O2S and a molecular weight of 523.85 g/mol. Its IUPAC name is 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound Name2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
PubChem CID90945290
Molecular FormulaC19H12ClF6N5O2S
Molecular Weight523.85 g/mol
Exact Mass523.03
IUPAC Name2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H12ClF6N5O2S/c1-17(7-27,12-6-10(34(33)19(24,25)26)2-3-11(12)16(28)32)8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31/h2-6H,8H2,1H3,(H2,28,32)
InChIKeyVWOSYQTUASGTRE-UHFFFAOYSA-N
XLogP4.31
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (CID 90945290) is 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is CC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The InChIKey is VWOSYQTUASGTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N5O2S/c1-17(7-27,12-6-10(34(33)19(24,25)26)2-3-11(12)16(28)32)8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31/h2-6H,8H2,1H3,(H2,28,32).
What are the key properties of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide has a molecular weight of 523.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 90945290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).