trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide

C21H21F2N3OS — CID 23648451

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2cnccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)/t16-,18+/m0/s1
InChIKeyAJRNJDJUBJKIPH-FUHWJXTLSA-N
MW401.48 g/mol
LogP4.63
Rot. Bonds5

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 23648451) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide
PubChem CID23648451
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide
SMILESCSc1ccc(-c2cnccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)/t16-,18+/m0/s1
InChIKeyAJRNJDJUBJKIPH-FUHWJXTLSA-N
XLogP4.63
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide (CID 23648451) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide is CSc1ccc(-c2cnccc2[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-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is AJRNJDJUBJKIPH-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)/t16-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 401.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[3-(4-methylsulfanylphenyl)-4-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).