N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide

C22H15F3N2O2S — CID 3727999

IUPACN-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)c(C#N)c2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-29-18-6-2-4-14(11-18)21(28)27-17-8-9-20(15(10-17)13-26)30-19-7-3-5-16(12-19)22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyHMYZYGHEDAOSLM-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.99
Rot. Bonds5

About N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide

N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 3727999) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID3727999
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC NameN-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)c(C#N)c2)c1
InChIInChI=1S/C22H15F3N2O2S/c1-29-18-6-2-4-14(11-18)21(28)27-17-8-9-20(15(10-17)13-26)30-19-7-3-5-16(12-19)22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyHMYZYGHEDAOSLM-UHFFFAOYSA-N
XLogP5.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide (CID 3727999) is N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)c(C#N)c2)c1.
What is the InChIKey of N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is HMYZYGHEDAOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-29-18-6-2-4-14(11-18)21(28)27-17-8-9-20(15(10-17)13-26)30-19-7-3-5-16(12-19)22(23,24)25/h2-12H,1H3,(H,27,28).
What are the key properties of N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide?
N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 428.44 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 3727999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).