tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate

C28H38F2N2O4S — CID 58878653

IUPACtert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H38F2N2O4S/c1-28(2,3)36-27(33)31-13-9-20-10-14-32(15-11-20)16-12-26(22-17-23(29)19-24(30)18-22)21-5-7-25(8-6-21)37(4,34)35/h5-8,17-20,26H,9-16H2,1-4H3,(H,31,33)/t26-/m1/s1
InChIKeyUYLCHQGOXXYHGQ-AREMUKBSSA-N
MW536.69 g/mol
LogP5.52
Rot. Bonds9

About tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 58878653) has the molecular formula C28H38F2N2O4S and a molecular weight of 536.69 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate
PubChem CID58878653
Molecular FormulaC28H38F2N2O4S
Molecular Weight536.69 g/mol
Exact Mass536.25
IUPAC Nametert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H38F2N2O4S/c1-28(2,3)36-27(33)31-13-9-20-10-14-32(15-11-20)16-12-26(22-17-23(29)19-24(30)18-22)21-5-7-25(8-6-21)37(4,34)35/h5-8,17-20,26H,9-16H2,1-4H3,(H,31,33)/t26-/m1/s1
InChIKeyUYLCHQGOXXYHGQ-AREMUKBSSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate (CID 58878653) is tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is UYLCHQGOXXYHGQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38F2N2O4S/c1-28(2,3)36-27(33)31-13-9-20-10-14-32(15-11-20)16-12-26(22-17-23(29)19-24(30)18-22)21-5-7-25(8-6-21)37(4,34)35/h5-8,17-20,26H,9-16H2,1-4H3,(H,31,33)/t26-/m1/s1.
What are the key properties of tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 536.69 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 58878653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).