(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid

C24H29F2N3O3S — CID 178133281

IUPAC(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1
InChIInChI=1S/C24H29F2N3O3S/c1-5-24(21(30)31)9-16(23(2,3)4)12-29(14-24)13-17-11-28-20(33-17)18-8-15(10-27)6-7-19(18)32-22(25)26/h6-8,11,16,22H,5,9,12-14H2,1-4H3,(H,30,31)/t16-,24-/m1/s1
InChIKeyMKUVQJCEJGJJEW-VOIUYBSRSA-N
MW477.58 g/mol
LogP5.63
Rot. Bonds7

About (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 178133281) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID178133281
Molecular FormulaC24H29F2N3O3S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1
InChIInChI=1S/C24H29F2N3O3S/c1-5-24(21(30)31)9-16(23(2,3)4)12-29(14-24)13-17-11-28-20(33-17)18-8-15(10-27)6-7-19(18)32-22(25)26/h6-8,11,16,22H,5,9,12-14H2,1-4H3,(H,30,31)/t16-,24-/m1/s1
InChIKeyMKUVQJCEJGJJEW-VOIUYBSRSA-N
XLogP5.63
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid (CID 178133281) is (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cnc(-c3cc(C#N)ccc3OC(F)F)s2)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is MKUVQJCEJGJJEW-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/c1-5-24(21(30)31)9-16(23(2,3)4)12-29(14-24)13-17-11-28-20(33-17)18-8-15(10-27)6-7-19(18)32-22(25)26/h6-8,11,16,22H,5,9,12-14H2,1-4H3,(H,30,31)/t16-,24-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-1-[[2-[5-cyano-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178133281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).