[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate

C27H35FN2O6S — CID 10280216

IUPAC[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(OC(=O)OC)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN2O6S/c1-4-30(26(31)19-20-5-11-24(12-6-20)37(3,33)34)23-13-16-29(17-14-23)18-15-25(36-27(32)35-2)21-7-9-22(28)10-8-21/h5-12,23,25H,4,13-19H2,1-3H3
InChIKeyCYYFHRYCPPGWRP-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.00
Rot. Bonds10

About [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate

[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate (PubChem CID 10280216) has the molecular formula C27H35FN2O6S and a molecular weight of 534.65 g/mol. Its IUPAC name is [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate.

Molecular Properties

Compound Name[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate
PubChem CID10280216
Molecular FormulaC27H35FN2O6S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC Name[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(OC(=O)OC)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN2O6S/c1-4-30(26(31)19-20-5-11-24(12-6-20)37(3,33)34)23-13-16-29(17-14-23)18-15-25(36-27(32)35-2)21-7-9-22(28)10-8-21/h5-12,23,25H,4,13-19H2,1-3H3
InChIKeyCYYFHRYCPPGWRP-UHFFFAOYSA-N
XLogP4.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate?
The IUPAC name of [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate (CID 10280216) is [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate.
What is the SMILES notation for [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate?
The canonical SMILES for [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(OC(=O)OC)c2ccc(F)cc2)CC1.
What is the InChIKey of [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate?
The InChIKey is CYYFHRYCPPGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O6S/c1-4-30(26(31)19-20-5-11-24(12-6-20)37(3,33)34)23-13-16-29(17-14-23)18-15-25(36-27(32)35-2)21-7-9-22(28)10-8-21/h5-12,23,25H,4,13-19H2,1-3H3.
What are the key properties of [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate?
[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate has a molecular weight of 534.65 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate is sourced from PubChem (CID 10280216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).