N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide

C23H32N4O3S — CID 167125884

IUPACN-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncccn2)C[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-31(28,29)26-22-12-15-27(23-24-13-5-14-25-23)16-20(22)17-30-21-10-8-19(9-11-21)18-6-3-2-4-7-18/h2-7,13-14,19-22,26H,8-12,15-17H2,1H3/t19?,20-,21?,22-/m0/s1
InChIKeyNHJRGAHVQBGFTG-XLCOUGHXSA-N
MW444.60 g/mol
LogP2.96
Rot. Bonds7

About N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide

N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide (PubChem CID 167125884) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
PubChem CID167125884
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncccn2)C[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-31(28,29)26-22-12-15-27(23-24-13-5-14-25-23)16-20(22)17-30-21-10-8-19(9-11-21)18-6-3-2-4-7-18/h2-7,13-14,19-22,26H,8-12,15-17H2,1H3/t19?,20-,21?,22-/m0/s1
InChIKeyNHJRGAHVQBGFTG-XLCOUGHXSA-N
XLogP2.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-(4-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 167125912
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 167125764
N-[3-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125804
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
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-[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
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125819
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587250

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide (CID 167125884) is N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(c2ncccn2)C[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide?
The InChIKey is NHJRGAHVQBGFTG-XLCOUGHXSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-31(28,29)26-22-12-15-27(23-24-13-5-14-25-23)16-20(22)17-30-21-10-8-19(9-11-21)18-6-3-2-4-7-18/h2-7,13-14,19-22,26H,8-12,15-17H2,1H3/t19?,20-,21?,22-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 167125884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).