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

C19H16F3N5O2 — CID 25121918

IUPACN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5O2/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)29-19(20,21)22/h3-9H,11H2,1-2H3,(H,24,28)
InChIKeyMLWYZHOWUMDROU-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.35
Rot. Bonds5

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

N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 25121918) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID25121918
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC NameN-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIInChI=1S/C19H16F3N5O2/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)29-19(20,21)22/h3-9H,11H2,1-2H3,(H,24,28)
InChIKeyMLWYZHOWUMDROU-UHFFFAOYSA-N
XLogP3.35
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 25121918) is N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is Cc1ccc2nn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c1.
What is the InChIKey of N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is MLWYZHOWUMDROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/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)29-19(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-(trifluoromethoxy)benzamide?
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 403.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25121918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).