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

C22H34FN3O4S — CID 130310188

IUPAC(2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN3O4S/c1-3-24-22(27)26-14-6-9-20(25-31(2,28)29)21(26)15-30-17-12-10-16(11-13-17)18-7-4-5-8-19(18)23/h4-5,7-8,16-17,20-21,25H,3,6,9-15H2,1-2H3,(H,24,27)/t16?,17?,20-,21-/m0/s1
InChIKeyFBPIOTYCKPSWSK-QGWLNKKWSA-N
MW455.60 g/mol
LogP2.98
Rot. Bonds7

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

(2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide (PubChem CID 130310188) has the molecular formula C22H34FN3O4S and a molecular weight of 455.60 g/mol. Its IUPAC name is (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
PubChem CID130310188
Molecular FormulaC22H34FN3O4S
Molecular Weight455.60 g/mol
Exact Mass455.23
IUPAC Name(2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2F)CC1
InChIInChI=1S/C22H34FN3O4S/c1-3-24-22(27)26-14-6-9-20(25-31(2,28)29)21(26)15-30-17-12-10-16(11-13-17)18-7-4-5-8-19(18)23/h4-5,7-8,16-17,20-21,25H,3,6,9-15H2,1-2H3,(H,24,27)/t16?,17?,20-,21-/m0/s1
InChIKeyFBPIOTYCKPSWSK-QGWLNKKWSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide (CID 130310188) is (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2F)CC1.
What is the InChIKey of (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The InChIKey is FBPIOTYCKPSWSK-QGWLNKKWSA-N. The full InChI is InChI=1S/C22H34FN3O4S/c1-3-24-22(27)26-14-6-9-20(25-31(2,28)29)21(26)15-30-17-12-10-16(11-13-17)18-7-4-5-8-19(18)23/h4-5,7-8,16-17,20-21,25H,3,6,9-15H2,1-2H3,(H,24,27)/t16?,17?,20-,21-/m0/s1.
What are the key properties of (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
(2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-ethyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide is sourced from PubChem (CID 130310188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).