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

C19H12ClF6N5O3S — CID 90719398

IUPAC2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H12ClF6N5O3S/c1-17(7-27,8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31)12-6-10(2-3-11(12)16(28)32)35(33,34)19(24,25)26/h2-6H,8H2,1H3,(H2,28,32)
InChIKeySSHFCKZKGOQYEP-UHFFFAOYSA-N
MW539.85 g/mol
LogP3.98
Rot. Bonds5

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

2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 90719398) has the molecular formula C19H12ClF6N5O3S and a molecular weight of 539.85 g/mol. Its IUPAC name is 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID90719398
Molecular FormulaC19H12ClF6N5O3S
Molecular Weight539.85 g/mol
Exact Mass539.03
IUPAC Name2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H12ClF6N5O3S/c1-17(7-27,8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31)12-6-10(2-3-11(12)16(28)32)35(33,34)19(24,25)26/h2-6H,8H2,1H3,(H2,28,32)
InChIKeySSHFCKZKGOQYEP-UHFFFAOYSA-N
XLogP3.98
TPSA131.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 90719398) is 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2cc(C(F)(F)F)cc(Cl)c2n1)c1cc(S(=O)(=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-(trifluoromethylsulfonyl)benzamide?
The InChIKey is SSHFCKZKGOQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N5O3S/c1-17(7-27,8-31-29-14-5-9(18(21,22)23)4-13(20)15(14)30-31)12-6-10(2-3-11(12)16(28)32)35(33,34)19(24,25)26/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-(trifluoromethylsulfonyl)benzamide?
2-[1-[4-chloro-6-(trifluoromethyl)benzotriazol-2-yl]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 539.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 90719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).