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

C22H23FN2OS — CID 23648446

IUPAC(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20-,21+/m0/s1
InChIKeySVGXUGNWPUHTTJ-ORYQWCPZSA-N
MW382.50 g/mol
LogP4.94
Rot. Bonds5

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

(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 23648446) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
PubChem CID23648446
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2ccccc2[C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20-,21+/m0/s1
InChIKeySVGXUGNWPUHTTJ-ORYQWCPZSA-N
XLogP4.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.94
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 (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide (CID 23648446) is (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is CSc1ccc(-c2ccccc2[C@@H]2CC[C@H](F)C[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is SVGXUGNWPUHTTJ-ORYQWCPZSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20-,21+/m0/s1.
What are the key properties of (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide?
(1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-[2-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).