N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C23H31F3N2O4S — CID 130310310

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C23H31F3N2O4S/c1-33(30,31)27-19-3-2-12-28(23(29)15-4-5-15)20(19)13-32-16-8-6-14(7-9-16)21-17(24)10-11-18(25)22(21)26/h10-11,14-16,19-20,27H,2-9,12-13H2,1H3/t14?,16?,19-,20-/m0/s1
InChIKeyCSKNLLRCLSVFLI-PNQJHCTGSA-N
MW488.57 g/mol
LogP3.47
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310310) has the molecular formula C23H31F3N2O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310310
Molecular FormulaC23H31F3N2O4S
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C23H31F3N2O4S/c1-33(30,31)27-19-3-2-12-28(23(29)15-4-5-15)20(19)13-32-16-8-6-14(7-9-16)21-17(24)10-11-18(25)22(21)26/h10-11,14-16,19-20,27H,2-9,12-13H2,1H3/t14?,16?,19-,20-/m0/s1
InChIKeyCSKNLLRCLSVFLI-PNQJHCTGSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-amino-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854390
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 148985996
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
N-[1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472018
N-[1-(oxetane-3-carbonyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310402
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
CID 130310275
[(2R,3S)-3-amino-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 166854133

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310310) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is CSKNLLRCLSVFLI-PNQJHCTGSA-N. The full InChI is InChI=1S/C23H31F3N2O4S/c1-33(30,31)27-19-3-2-12-28(23(29)15-4-5-15)20(19)13-32-16-8-6-14(7-9-16)21-17(24)10-11-18(25)22(21)26/h10-11,14-16,19-20,27H,2-9,12-13H2,1H3/t14?,16?,19-,20-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).