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

C19H13F6N5O2 — CID 25121922

IUPACN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F6N5O2/c1-17(9-26,27-16(31)11-2-5-13(6-3-11)32-19(23,24)25)10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30/h2-8H,10H2,1H3,(H,27,31)
InChIKeyYHRKHKUCIHWBCO-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.06
Rot. Bonds5

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

N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 25121922) has the molecular formula C19H13F6N5O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID25121922
Molecular FormulaC19H13F6N5O2
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC NameN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F6N5O2/c1-17(9-26,27-16(31)11-2-5-13(6-3-11)32-19(23,24)25)10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30/h2-8H,10H2,1H3,(H,27,31)
InChIKeyYHRKHKUCIHWBCO-UHFFFAOYSA-N
XLogP4.06
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.06
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-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 25121922) is N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is YHRKHKUCIHWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O2/c1-17(9-26,27-16(31)11-2-5-13(6-3-11)32-19(23,24)25)10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30/h2-8H,10H2,1H3,(H,27,31).
What are the key properties of N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 457.33 g/mol, XLogP of 4.06, 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-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25121922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).