N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C24H35F3N2O4S — CID 147487381

IUPACN-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H35F3N2O4S/c1-3-7-23(30)29-15-6-10-21(28-34(2,31)32)22(29)16-33-18-13-11-17(12-14-18)19-8-4-5-9-20(19)24(25,26)27/h4-5,8-9,17-18,21-22,28H,3,6-7,10-16H2,1-2H3/t17?,18?,21-,22-/m0/s1
InChIKeyFEVRGEHHJZLGIT-OWXVKCJTSA-N
MW504.62 g/mol
LogP4.46
Rot. Bonds8

About N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 147487381) has the molecular formula C24H35F3N2O4S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID147487381
Molecular FormulaC24H35F3N2O4S
Molecular Weight504.62 g/mol
Exact Mass504.23
IUPAC NameN-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H35F3N2O4S/c1-3-7-23(30)29-15-6-10-21(28-34(2,31)32)22(29)16-33-18-13-11-17(12-14-18)19-8-4-5-9-20(19)24(25,26)27/h4-5,8-9,17-18,21-22,28H,3,6-7,10-16H2,1-2H3/t17?,18?,21-,22-/m0/s1
InChIKeyFEVRGEHHJZLGIT-OWXVKCJTSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 130310104
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 148985996
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
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 146620233
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
CID 130310216
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
CID 130310275
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 147487381) is N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CCCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is FEVRGEHHJZLGIT-OWXVKCJTSA-N. The full InChI is InChI=1S/C24H35F3N2O4S/c1-3-7-23(30)29-15-6-10-21(28-34(2,31)32)22(29)16-33-18-13-11-17(12-14-18)19-8-4-5-9-20(19)24(25,26)27/h4-5,8-9,17-18,21-22,28H,3,6-7,10-16H2,1-2H3/t17?,18?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 504.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 147487381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).