N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C23H32F2N2O4S — CID 130310297

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N2O4S/c1-32(29,30)26-21-3-2-10-27(23(28)16-4-5-16)22(21)14-31-20-8-6-15(7-9-20)17-11-18(24)13-19(25)12-17/h11-13,15-16,20-22,26H,2-10,14H2,1H3/t15?,20?,21-,22-/m0/s1
InChIKeyZUCCGXCBHREFON-KUGSXVLWSA-N
MW470.58 g/mol
LogP3.33
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310297) has the molecular formula C23H32F2N2O4S and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310297
Molecular FormulaC23H32F2N2O4S
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H32F2N2O4S/c1-32(29,30)26-21-3-2-10-27(23(28)16-4-5-16)22(21)14-31-20-8-6-15(7-9-20)17-11-18(24)13-19(25)12-17/h11-13,15-16,20-22,26H,2-10,14H2,1H3/t15?,20?,21-,22-/m0/s1
InChIKeyZUCCGXCBHREFON-KUGSXVLWSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310297) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is ZUCCGXCBHREFON-KUGSXVLWSA-N. The full InChI is InChI=1S/C23H32F2N2O4S/c1-32(29,30)26-21-3-2-10-27(23(28)16-4-5-16)22(21)14-31-20-8-6-15(7-9-20)17-11-18(24)13-19(25)12-17/h11-13,15-16,20-22,26H,2-10,14H2,1H3/t15?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 470.58 g/mol, XLogP of 3.33, 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-(3,5-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).