N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C19H27F3N2O3S — CID 130310090

IUPACN-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-28(25,26)24-16-3-2-10-23-17(16)11-27-13-6-4-12(5-7-13)18-14(20)8-9-15(21)19(18)22/h8-9,12-13,16-17,23-24H,2-7,10-11H2,1H3/t12?,13?,16-,17-/m0/s1
InChIKeyREOONBLHEVHLQF-SMELUJQZSA-N
MW420.50 g/mol
LogP2.82
Rot. Bonds6

About N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310090) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310090
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC NameN-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C19H27F3N2O3S/c1-28(25,26)24-16-3-2-10-23-17(16)11-27-13-6-4-12(5-7-13)18-14(20)8-9-15(21)19(18)22/h8-9,12-13,16-17,23-24H,2-7,10-11H2,1H3/t12?,13?,16-,17-/m0/s1
InChIKeyREOONBLHEVHLQF-SMELUJQZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310090) is N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is REOONBLHEVHLQF-SMELUJQZSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-28(25,26)24-16-3-2-10-23-17(16)11-27-13-6-4-12(5-7-13)18-14(20)8-9-15(21)19(18)22/h8-9,12-13,16-17,23-24H,2-7,10-11H2,1H3/t12?,13?,16-,17-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2,3,6-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-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).