trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide

C18H23F2N3OS — CID 178021397

IUPACtrans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
SMILESNSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2=CCCCC2)ccn1
InChIInChI=1S/C18H23F2N3OS/c19-18(20)8-6-14(12-4-2-1-3-5-12)15(11-18)17(24)23-13-7-9-22-16(10-13)25-21/h4,7,9-10,14-15H,1-3,5-6,8,11,21H2,(H,22,23,24)/t14-,15+/m0/s1
InChIKeyYRCXBYFANDJSQC-LSDHHAIUSA-N
MW367.47 g/mol
LogP4.54
Rot. Bonds4

About trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide

trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 178021397) has the molecular formula C18H23F2N3OS and a molecular weight of 367.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
PubChem CID178021397
Molecular FormulaC18H23F2N3OS
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nametrans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide
SMILESNSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2=CCCCC2)ccn1
InChIInChI=1S/C18H23F2N3OS/c19-18(20)8-6-14(12-4-2-1-3-5-12)15(11-18)17(24)23-13-7-9-22-16(10-13)25-21/h4,7,9-10,14-15H,1-3,5-6,8,11,21H2,(H,22,23,24)/t14-,15+/m0/s1
InChIKeyYRCXBYFANDJSQC-LSDHHAIUSA-N
XLogP4.54
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-(oxan-4-yl)cyclohexane-1-carboxamide
CID 178021502
(1R)-N-(2-aminosulfanyl-4-pyridinyl)-5,5-difluoro-2-[(1R,3R)-3-methylcyclohexyl]cyclohexane-1-carboxamide
CID 178021291
cis-(1R,2S)-N-(2-aminosulfanyl-4-pyridinyl)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexane-1-carboxamide
CID 178021144
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
CID 177192771
(2R)-5,5-difluoro-2-(2-methylphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192871
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
methyl 4-[[2-(4,4-difluorocyclohexyl)-5,5-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxylate
CID 178021079
2-cycloheptyl-5,5-difluoro-N-pyridazin-4-ylcyclohexane-1-carboxamide
CID 178021638
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
1,1-difluorocyclohexane;4-[[(1S)-3,3-difluorocyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 178021073
2-(5,5-difluoro-2-methylhexyl)-5,5-difluoro-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 178021439

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide (CID 178021397) is trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide is NSc1cc(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2C2=CCCCC2)ccn1.
What is the InChIKey of trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is YRCXBYFANDJSQC-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23F2N3OS/c19-18(20)8-6-14(12-4-2-1-3-5-12)15(11-18)17(24)23-13-7-9-22-16(10-13)25-21/h4,7,9-10,14-15H,1-3,5-6,8,11,21H2,(H,22,23,24)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide?
trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2-aminosulfanyl-4-pyridinyl)-2-(cyclohexen-1-yl)-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 178021397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).