(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid

C24H31F4N3O3S — CID 178133856

About (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid

(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid (PubChem CID 178133856) has the molecular formula C24H31F4N3O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid
• PubChem CID: 178133856
• Molecular Formula: C24H31F4N3O3S
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.20
• IUPAC Name: (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid
• SMILES: Cc1nc(-c2cccnc2OC(F)F)sc1CN1C[C@H](C(C)(C)C)C[C@@](CCC(F)F)(C(=O)O)C1
• InChI: InChI=1S/C24H31F4N3O3S/c1-14-17(35-20(30-14)16-6-5-9-29-19(16)34-22(27)28)12-31-11-15(23(2,3)4)10-24(13-31,21(32)33)8-7-18(25)26/h5-6,9,15,18,22H,7-8,10-13H2,1-4H3,(H,32,33)/t15-,24-/m1/s1
• InChIKey: BOXOVWPJCBDIQI-OYLFLEFRSA-N
• XLogP: 6.10
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid (CID 178133856) is (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid is Cc1nc(-c2cccnc2OC(F)F)sc1CN1C[C@H](C(C)(C)C)C[C@@](CCC(F)F)(C(=O)O)C1.

What is the InChIKey of (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid?

The InChIKey is BOXOVWPJCBDIQI-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H31F4N3O3S/c1-14-17(35-20(30-14)16-6-5-9-29-19(16)34-22(27)28)12-31-11-15(23(2,3)4)10-24(13-31,21(32)33)8-7-18(25)26/h5-6,9,15,18,22H,7-8,10-13H2,1-4H3,(H,32,33)/t15-,24-/m1/s1.

What are the key properties of (3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid?

(3R,5S)-5-tert-butyl-1-[[2-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 6.10, 9 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-[2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 178133856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).