trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide

C22H22F2N2OS — CID 11574887

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyAINATGOAAJKINN-VQTJNVASSA-N
MW400.49 g/mol
LogP5.23
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11574887) has the molecular formula C22H22F2N2OS and a molecular weight of 400.49 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID11574887
Molecular FormulaC22H22F2N2OS
Molecular Weight400.49 g/mol
Exact Mass400.14
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyAINATGOAAJKINN-VQTJNVASSA-N
XLogP5.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (CID 11574887) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is AINATGOAAJKINN-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11574887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).