trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide

C26H26F2N4OS — CID 58925006

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(SCCc2ncc[nH]2)cc1
InChIInChI=1S/C26H26F2N4OS/c27-26(28)11-9-22(23(17-26)25(33)32-13-12-29)21-4-2-1-3-20(21)18-5-7-19(8-6-18)34-16-10-24-30-14-15-31-24/h1-8,14-15,22-23H,9-11,13,16-17H2,(H,30,31)(H,32,33)/t22-,23+/m0/s1
InChIKeyIBUYJEYLFJMIPA-XZOQPEGZSA-N
MW480.58 g/mol
LogP5.57
Rot. Bonds8

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 58925006) has the molecular formula C26H26F2N4OS and a molecular weight of 480.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide
PubChem CID58925006
Molecular FormulaC26H26F2N4OS
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(SCCc2ncc[nH]2)cc1
InChIInChI=1S/C26H26F2N4OS/c27-26(28)11-9-22(23(17-26)25(33)32-13-12-29)21-4-2-1-3-20(21)18-5-7-19(8-6-18)34-16-10-24-30-14-15-31-24/h1-8,14-15,22-23H,9-11,13,16-17H2,(H,30,31)(H,32,33)/t22-,23+/m0/s1
InChIKeyIBUYJEYLFJMIPA-XZOQPEGZSA-N
XLogP5.57
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-5,5-difluoro-2-[2-[4-(pyridin-2-ylmethylsulfanyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 11179049
N-(cyanomethyl)-5,5-difluoro-2-[2-phenyl-5-(pyridin-4-ylmethylsulfanyl)phenyl]cyclohexane-1-carboxamide
CID 91238750
(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
CID 87236089
N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
CID 11473943
2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87839806
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
9H-fluoren-9-ylmethyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531827
N-(cyanomethyl)-2-(2-methoxy-5-phenylphenyl)cyclohexane-1-carboxamide
CID 87760214
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
N-[3-[2-(1H-imidazol-2-yl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 115620229
N-(cyanomethyl)-2-[3-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 11428508

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide (CID 58925006) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1ccccc1-c1ccc(SCCc2ncc[nH]2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is IBUYJEYLFJMIPA-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H26F2N4OS/c27-26(28)11-9-22(23(17-26)25(33)32-13-12-29)21-4-2-1-3-20(21)18-5-7-19(8-6-18)34-16-10-24-30-14-15-31-24/h1-8,14-15,22-23H,9-11,13,16-17H2,(H,30,31)(H,32,33)/t22-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 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-[2-[4-[2-(1H-imidazol-2-yl)ethylsulfanyl]phenyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58925006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).