N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

C18H20F3N3O2S — CID 87700460

IUPACN-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)17(26)24-13-5-3-6-14(10-13)27-11-12-4-1-2-7-15(12)16(25)23-9-8-22/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,23,25)(H,24,26)
InChIKeyLHIKKNCZIMWBLI-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.73
Rot. Bonds6

About N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700460) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID87700460
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC NameN-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O2S/c19-18(20,21)17(26)24-13-5-3-6-14(10-13)27-11-12-4-1-2-7-15(12)16(25)23-9-8-22/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,23,25)(H,24,26)
InChIKeyLHIKKNCZIMWBLI-UHFFFAOYSA-N
XLogP3.73
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (CID 87700460) is N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CSc1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is LHIKKNCZIMWBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c19-18(20,21)17(26)24-13-5-3-6-14(10-13)27-11-12-4-1-2-7-15(12)16(25)23-9-8-22/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,23,25)(H,24,26).
What are the key properties of N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).