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

C19H13F6N5O3S — CID 87078031

IUPACN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F6N5O3S/c1-17(9-26,10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30)27-16(31)11-2-5-13(6-3-11)34(32,33)19(23,24)25/h2-8H,10H2,1H3,(H,27,31)
InChIKeyDRYLEFGWDGLDGY-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.46
Rot. Bonds5

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

N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 87078031) has the molecular formula C19H13F6N5O3S and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID87078031
Molecular FormulaC19H13F6N5O3S
Molecular Weight505.40 g/mol
Exact Mass505.06
IUPAC NameN-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F6N5O3S/c1-17(9-26,10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30)27-16(31)11-2-5-13(6-3-11)34(32,33)19(23,24)25/h2-8H,10H2,1H3,(H,27,31)
InChIKeyDRYLEFGWDGLDGY-UHFFFAOYSA-N
XLogP3.46
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.46
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-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 87078031) is N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2ccc(C(F)(F)F)cc2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is DRYLEFGWDGLDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O3S/c1-17(9-26,10-30-28-14-7-4-12(18(20,21)22)8-15(14)29-30)27-16(31)11-2-5-13(6-3-11)34(32,33)19(23,24)25/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-(trifluoromethylsulfonyl)benzamide?
N-[2-cyano-1-[5-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 505.40 g/mol, XLogP of 3.46, 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-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 87078031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).