N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C19H27F3N2O3S — CID 130310294

IUPACN-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-28(25,26)24-17-3-2-8-23-18(17)11-27-14-6-4-12(5-7-14)15-9-13(20)10-16(21)19(15)22/h9-10,12,14,17-18,23-24H,2-8,11H2,1H3/t12?,14?,17-,18-/m0/s1
InChIKeyQGKZBNGSZHARJJ-GPDROORESA-N
MW420.50 g/mol
LogP2.82
Rot. Bonds6

About N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310294) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310294
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC NameN-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-28(25,26)24-17-3-2-8-23-18(17)11-27-14-6-4-12(5-7-14)15-9-13(20)10-16(21)19(15)22/h9-10,12,14,17-18,23-24H,2-8,11H2,1H3/t12?,14?,17-,18-/m0/s1
InChIKeyQGKZBNGSZHARJJ-GPDROORESA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

Tak-925
CID 130310079
US10287305, Example 30
CID 130310098
N-[cis-2-[(cis-4-phenylcyclohexoxy)methyl]-3-piperidyl]methanesulfonamide
CID 130310078
US10287305, Example 4
CID 130310087
US10287305, Example 182
CID 130310241
US10287305, Example 303
CID 130310345
Orexin 2 Receptor Agonist 2
CID 130310089
US10287305, Example 117
CID 130310188
US10287305, Example 213
CID 130310268
US10287305, Example 242
CID 130310297
US10287305, Example 258
CID 130310310
US10287305, Example 148
CID 130312554

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310294) is N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cc(F)cc(F)c2F)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is QGKZBNGSZHARJJ-GPDROORESA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-28(25,26)24-17-3-2-8-23-18(17)11-27-14-6-4-12(5-7-14)15-9-13(20)10-16(21)19(15)22/h9-10,12,14,17-18,23-24H,2-8,11H2,1H3/t12?,14?,17-,18-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 420.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).