tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate

C36H46FN3O5S — CID 10290194

IUPACtert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cccc(F)c2)CC1
InChIInChI=1S/C36H46FN3O5S/c1-6-40(34(41)24-26-10-16-32(17-11-26)46(5,43)44)31-18-21-39(22-19-31)23-20-33(28-8-7-9-29(37)25-28)27-12-14-30(15-13-27)38-35(42)45-36(2,3)4/h7-17,25,31,33H,6,18-24H2,1-5H3,(H,38,42)
InChIKeyYUJLCHGUGRTDHS-UHFFFAOYSA-N
MW651.85 g/mol
LogP6.65
Rot. Bonds11

About tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate

tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate (PubChem CID 10290194) has the molecular formula C36H46FN3O5S and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate
PubChem CID10290194
Molecular FormulaC36H46FN3O5S
Molecular Weight651.85 g/mol
Exact Mass651.31
IUPAC Nametert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cccc(F)c2)CC1
InChIInChI=1S/C36H46FN3O5S/c1-6-40(34(41)24-26-10-16-32(17-11-26)46(5,43)44)31-18-21-39(22-19-31)23-20-33(28-8-7-9-29(37)25-28)27-12-14-30(15-13-27)38-35(42)45-36(2,3)4/h7-17,25,31,33H,6,18-24H2,1-5H3,(H,38,42)
InChIKeyYUJLCHGUGRTDHS-UHFFFAOYSA-N
XLogP6.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate (CID 10290194) is tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate?
The InChIKey is YUJLCHGUGRTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN3O5S/c1-6-40(34(41)24-26-10-16-32(17-11-26)46(5,43)44)31-18-21-39(22-19-31)23-20-33(28-8-7-9-29(37)25-28)27-12-14-30(15-13-27)38-35(42)45-36(2,3)4/h7-17,25,31,33H,6,18-24H2,1-5H3,(H,38,42).
What are the key properties of tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate?
tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate has a molecular weight of 651.85 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(3-fluorophenyl)propyl]phenyl]carbamate is sourced from PubChem (CID 10290194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).