(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide

C22H33F2N3O4S — CID 130312645

IUPAC(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-12-4-5-20(26-32(2,29)30)21(27)14-31-17-9-6-15(7-10-17)16-8-11-18(23)19(24)13-16/h8,11,13,15,17,20-21,26H,3-7,9-10,12,14H2,1-2H3,(H,25,28)/t15?,17?,20-,21-/m0/s1
InChIKeyBMQXRQSLTGEMNX-GHKJOCBDSA-N
MW473.59 g/mol
LogP3.12
Rot. Bonds7

About (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide

(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide (PubChem CID 130312645) has the molecular formula C22H33F2N3O4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
PubChem CID130312645
Molecular FormulaC22H33F2N3O4S
Molecular Weight473.59 g/mol
Exact Mass473.22
IUPAC Name(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-12-4-5-20(26-32(2,29)30)21(27)14-31-17-9-6-15(7-10-17)16-8-11-18(23)19(24)13-16/h8,11,13,15,17,20-21,26H,3-7,9-10,12,14H2,1-2H3,(H,25,28)/t15?,17?,20-,21-/m0/s1
InChIKeyBMQXRQSLTGEMNX-GHKJOCBDSA-N
XLogP3.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide with MolForge

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Related Compounds

Tak-925
CID 130310079
US10287305, Example 30
CID 130310098
US11098029, Example 24
CID 154622501
N-[cis-2-[(cis-4-phenylcyclohexoxy)methyl]-3-piperidyl]methanesulfonamide
CID 130310078
US10287305, Example 4
CID 130310087
US10287305, Example 182
CID 130310241
US10287305, Example 303
CID 130310345
Orexin 2 Receptor Agonist 2
CID 130310089
US10287305, Example 117
CID 130310188
US10287305, Example 213
CID 130310268
US10287305, Example 242
CID 130310297
US10287305, Example 258
CID 130310310

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide (CID 130312645) is (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The InChIKey is BMQXRQSLTGEMNX-GHKJOCBDSA-N. The full InChI is InChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-12-4-5-20(26-32(2,29)30)21(27)14-31-17-9-6-15(7-10-17)16-8-11-18(23)19(24)13-16/h8,11,13,15,17,20-21,26H,3-7,9-10,12,14H2,1-2H3,(H,25,28)/t15?,17?,20-,21-/m0/s1.
What are the key properties of (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
(2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-(3,4-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide is sourced from PubChem (CID 130312645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).