N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C19H13F3N6O3S — CID 66620062

IUPACN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6O3S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)32(30,31)19(20,21)22/h2-8H,11H2,1H3,(H,25,29)
InChIKeyQQWKUUJRJFUZPN-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.31
Rot. Bonds5

About N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 66620062) has the molecular formula C19H13F3N6O3S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID66620062
Molecular FormulaC19H13F3N6O3S
Molecular Weight462.41 g/mol
Exact Mass462.07
IUPAC NameN-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6O3S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)32(30,31)19(20,21)22/h2-8H,11H2,1H3,(H,25,29)
InChIKeyQQWKUUJRJFUZPN-UHFFFAOYSA-N
XLogP2.31
TPSA141.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 66620062) is N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccc(C#N)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is QQWKUUJRJFUZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3S/c1-18(10-24,11-28-26-15-7-2-12(9-23)8-16(15)27-28)25-17(29)13-3-5-14(6-4-13)32(30,31)19(20,21)22/h2-8H,11H2,1H3,(H,25,29).
What are the key properties of N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 462.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-cyanobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 66620062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).