N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C23H32F2N2O4S — CID 130310268

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C23H32F2N2O4S/c1-32(29,30)26-20-6-3-13-27(23(28)16-7-8-16)21(20)14-31-17-11-9-15(10-12-17)22-18(24)4-2-5-19(22)25/h2,4-5,15-17,20-21,26H,3,6-14H2,1H3/t15?,17?,20-,21-/m0/s1
InChIKeyGLSLEWCVKVGBHS-GHKJOCBDSA-N
MW470.58 g/mol
LogP3.33
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310268) 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-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310268
Molecular FormulaC23H32F2N2O4S
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C23H32F2N2O4S/c1-32(29,30)26-20-6-3-13-27(23(28)16-7-8-16)21(20)14-31-17-11-9-15(10-12-17)22-18(24)4-2-5-19(22)25/h2,4-5,15-17,20-21,26H,3,6-14H2,1H3/t15?,17?,20-,21-/m0/s1
InChIKeyGLSLEWCVKVGBHS-GHKJOCBDSA-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-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310268) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2c(F)cccc2F)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is GLSLEWCVKVGBHS-GHKJOCBDSA-N. The full InChI is InChI=1S/C23H32F2N2O4S/c1-32(29,30)26-20-6-3-13-27(23(28)16-7-8-16)21(20)14-31-17-11-9-15(10-12-17)22-18(24)4-2-5-19(22)25/h2,4-5,15-17,20-21,26H,3,6-14H2,1H3/t15?,17?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,6-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-(2,6-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).