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

C19H16F3N5O3S — CID 66620500

IUPACN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5O3S/c1-12-3-8-15-16(9-12)26-27(25-15)11-18(2,10-23)24-17(28)13-4-6-14(7-5-13)31(29,30)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,28)
InChIKeyBVDBMAUAMLRIDQ-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.75
Rot. Bonds5

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

N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 66620500) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID66620500
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC NameN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5O3S/c1-12-3-8-15-16(9-12)26-27(25-15)11-18(2,10-23)24-17(28)13-4-6-14(7-5-13)31(29,30)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,28)
InChIKeyBVDBMAUAMLRIDQ-UHFFFAOYSA-N
XLogP2.75
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 66620500) is N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is Cc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is BVDBMAUAMLRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c1-12-3-8-15-16(9-12)26-27(25-15)11-18(2,10-23)24-17(28)13-4-6-14(7-5-13)31(29,30)19(20,21)22/h3-9H,11H2,1-2H3,(H,24,28).
What are the key properties of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 451.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 66620500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).