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

C27H36F2N2O4S — CID 58878654

IUPACtert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C27H36F2N2O4S/c1-27(2,3)35-26(32)30-18-19-9-12-31(13-10-19)14-11-25(21-15-22(28)17-23(29)16-21)20-5-7-24(8-6-20)36(4,33)34/h5-8,15-17,19,25H,9-14,18H2,1-4H3,(H,30,32)/t25-/m1/s1
InChIKeyYWCLINQRTSLHES-RUZDIDTESA-N
MW522.66 g/mol
LogP5.13
Rot. Bonds8

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

tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate (PubChem CID 58878654) has the molecular formula C27H36F2N2O4S and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate
PubChem CID58878654
Molecular FormulaC27H36F2N2O4S
Molecular Weight522.66 g/mol
Exact Mass522.24
IUPAC Nametert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C27H36F2N2O4S/c1-27(2,3)35-26(32)30-18-19-9-12-31(13-10-19)14-11-25(21-15-22(28)17-23(29)16-21)20-5-7-24(8-6-20)36(4,33)34/h5-8,15-17,19,25H,9-14,18H2,1-4H3,(H,30,32)/t25-/m1/s1
InChIKeyYWCLINQRTSLHES-RUZDIDTESA-N
XLogP5.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate (CID 58878654) is tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is YWCLINQRTSLHES-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36F2N2O4S/c1-27(2,3)35-26(32)30-18-19-9-12-31(13-10-19)14-11-25(21-15-22(28)17-23(29)16-21)20-5-7-24(8-6-20)36(4,33)34/h5-8,15-17,19,25H,9-14,18H2,1-4H3,(H,30,32)/t25-/m1/s1.
What are the key properties of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 522.66 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 58878654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).