N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide

C24H37FN2O3S — CID 176822202

IUPACN-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(CC2(F)CCC2)C[C@@H]1OCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H37FN2O3S/c1-31(28,29)26-22-12-15-27(18-24(25)13-5-14-24)16-23(22)30-17-19-8-10-21(11-9-19)20-6-3-2-4-7-20/h2-4,6-7,19,21-23,26H,5,8-18H2,1H3/t19?,21?,22-,23+/m1/s1
InChIKeyIXZCPAUGMLITPR-IXFUEQBVSA-N
MW452.64 g/mol
LogP3.86
Rot. Bonds8

About N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide

N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide (PubChem CID 176822202) has the molecular formula C24H37FN2O3S and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
PubChem CID176822202
Molecular FormulaC24H37FN2O3S
Molecular Weight452.64 g/mol
Exact Mass452.25
IUPAC NameN-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(CC2(F)CCC2)C[C@@H]1OCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H37FN2O3S/c1-31(28,29)26-22-12-15-27(18-24(25)13-5-14-24)16-23(22)30-17-19-8-10-21(11-9-19)20-6-3-2-4-7-20/h2-4,6-7,19,21-23,26H,5,8-18H2,1H3/t19?,21?,22-,23+/m1/s1
InChIKeyIXZCPAUGMLITPR-IXFUEQBVSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-(1-fluorocyclobutanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822176
N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 170638795
N-[(3S,4R)-1-(1-methylimidazol-4-yl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide
CID 176822211
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-methylsulfanyl-1-(oxetan-3-ylmethyl)-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-amine
CID 174257471
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125966
N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 164799394
(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidine
CID 176822214
N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-[(1S)-1-phenylethyl]piperidin-4-yl]methanesulfonamide
CID 164799393
N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-[(1R)-1-phenylethyl]piperidin-4-yl]methanesulfonamide
CID 167125913
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 146620233

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide (CID 176822202) is N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(CC2(F)CCC2)C[C@@H]1OCC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
The InChIKey is IXZCPAUGMLITPR-IXFUEQBVSA-N. The full InChI is InChI=1S/C24H37FN2O3S/c1-31(28,29)26-22-12-15-27(18-24(25)13-5-14-24)16-23(22)30-17-19-8-10-21(11-9-19)20-6-3-2-4-7-20/h2-4,6-7,19,21-23,26H,5,8-18H2,1H3/t19?,21?,22-,23+/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide?
N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide has a molecular weight of 452.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(1-fluorocyclobutyl)methyl]-3-[(4-phenylcyclohexyl)methoxy]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 176822202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).