N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide

C25H38FN3O4S — CID 130310291

IUPACN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H38FN3O4S/c1-34(31,32)27-22-11-7-15-29(25(30)19-8-3-2-4-9-19)24(22)18-33-20-13-16-28(17-14-20)23-12-6-5-10-21(23)26/h5-6,10,12,19-20,22,24,27H,2-4,7-9,11,13-18H2,1H3/t22-,24-/m0/s1
InChIKeyXQOWQNOMOOLDDW-UPVQGACJSA-N
MW495.66 g/mol
LogP3.30
Rot. Bonds7

About N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310291) has the molecular formula C25H38FN3O4S and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310291
Molecular FormulaC25H38FN3O4S
Molecular Weight495.66 g/mol
Exact Mass495.26
IUPAC NameN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H38FN3O4S/c1-34(31,32)27-22-11-7-15-29(25(30)19-8-3-2-4-9-19)24(22)18-33-20-13-16-28(17-14-20)23-12-6-5-10-21(23)26/h5-6,10,12,19-20,22,24,27H,2-4,7-9,11,13-18H2,1H3/t22-,24-/m0/s1
InChIKeyXQOWQNOMOOLDDW-UPVQGACJSA-N
XLogP3.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310291) is N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is XQOWQNOMOOLDDW-UPVQGACJSA-N. The full InChI is InChI=1S/C25H38FN3O4S/c1-34(31,32)27-22-11-7-15-29(25(30)19-8-3-2-4-9-19)24(22)18-33-20-13-16-28(17-14-20)23-12-6-5-10-21(23)26/h5-6,10,12,19-20,22,24,27H,2-4,7-9,11,13-18H2,1H3/t22-,24-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 495.66 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).