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

C22H33F2N3O4S — CID 130312594

IUPAC(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2F)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-13-5-8-19(26-32(2,29)30)20(27)14-31-16-11-9-15(10-12-16)17-6-4-7-18(23)21(17)24/h4,6-7,15-16,19-20,26H,3,5,8-14H2,1-2H3,(H,25,28)/t15?,16?,19-,20-/m0/s1
InChIKeyQSUQYQFFTPNFFC-PNGKTBNWSA-N
MW473.59 g/mol
LogP3.12
Rot. Bonds7

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

(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide (PubChem CID 130312594) has the molecular formula C22H33F2N3O4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
PubChem CID130312594
Molecular FormulaC22H33F2N3O4S
Molecular Weight473.59 g/mol
Exact Mass473.22
IUPAC Name(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2F)CC1
InChIInChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-13-5-8-19(26-32(2,29)30)20(27)14-31-16-11-9-15(10-12-16)17-6-4-7-18(23)21(17)24/h4,6-7,15-16,19-20,26H,3,5,8-14H2,1-2H3,(H,25,28)/t15?,16?,19-,20-/m0/s1
InChIKeyQSUQYQFFTPNFFC-PNGKTBNWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide (CID 130312594) is (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(F)c2F)CC1.
What is the InChIKey of (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
The InChIKey is QSUQYQFFTPNFFC-PNGKTBNWSA-N. The full InChI is InChI=1S/C22H33F2N3O4S/c1-3-25-22(28)27-13-5-8-19(26-32(2,29)30)20(27)14-31-16-11-9-15(10-12-16)17-6-4-7-18(23)21(17)24/h4,6-7,15-16,19-20,26H,3,5,8-14H2,1-2H3,(H,25,28)/t15?,16?,19-,20-/m0/s1.
What are the key properties of (2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide?
(2R,3S)-2-[[4-(2,3-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-(2,3-difluorophenyl)cyclohexyl]oxymethyl]-N-ethyl-3-(methanesulfonamido)piperidine-1-carboxamide is sourced from PubChem (CID 130312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).