(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid

C25H33F3N2O4S — CID 178134014

IUPAC(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid
SMILESCC(C)(F)CO[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C1
InChIInChI=1S/C25H33F3N2O4S/c1-23(2,3)16-10-25(21(31)32,33-15-24(4,5)28)14-30(12-16)13-17-11-29-20(35-17)18-8-6-7-9-19(18)34-22(26)27/h6-9,11,16,22H,10,12-15H2,1-5H3,(H,31,32)/t16-,25+/m1/s1
InChIKeyLYKNIHGDCHXKFQ-CPJLOUKISA-N
MW514.61 g/mol
LogP5.87
Rot. Bonds9

About (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid

(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid (PubChem CID 178134014) has the molecular formula C25H33F3N2O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid
PubChem CID178134014
Molecular FormulaC25H33F3N2O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC Name(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid
SMILESCC(C)(F)CO[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C1
InChIInChI=1S/C25H33F3N2O4S/c1-23(2,3)16-10-25(21(31)32,33-15-24(4,5)28)14-30(12-16)13-17-11-29-20(35-17)18-8-6-7-9-19(18)34-22(26)27/h6-9,11,16,22H,10,12-15H2,1-5H3,(H,31,32)/t16-,25+/m1/s1
InChIKeyLYKNIHGDCHXKFQ-CPJLOUKISA-N
XLogP5.87
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid (CID 178134014) is (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid is CC(C)(F)CO[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3ccccc3OC(F)F)s2)C1.
What is the InChIKey of (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid?
The InChIKey is LYKNIHGDCHXKFQ-CPJLOUKISA-N. The full InChI is InChI=1S/C25H33F3N2O4S/c1-23(2,3)16-10-25(21(31)32,33-15-24(4,5)28)14-30(12-16)13-17-11-29-20(35-17)18-8-6-7-9-19(18)34-22(26)27/h6-9,11,16,22H,10,12-15H2,1-5H3,(H,31,32)/t16-,25+/m1/s1.
What are the key properties of (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid?
(3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-(2-fluoro-2-methylpropoxy)piperidine-3-carboxylic acid is sourced from PubChem (CID 178134014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).