(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

C31H42F3N3O5S — CID 71205486

About (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 71205486) has the molecular formula C31H42F3N3O5S and a molecular weight of 625.75 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
• PubChem CID: 71205486
• Molecular Formula: C31H42F3N3O5S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.28
• IUPAC Name: (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCCN(C(=O)O)C2C(C)(C)C)s1
• InChI: InChI=1S/C31H42F3N3O5S/c1-29(2,3)24-17-36(16-21-10-8-14-41-21)27(43-24)35-26(38)22-15-20(31(32,33)34)11-12-23(22)42-18-19-9-7-13-37(28(39)40)25(19)30(4,5)6/h11-12,15,17,19,21,25H,7-10,13-14,16,18H2,1-6H3,(H,39,40)/b35-27-/t19-,21+,25?/m0/s1
• InChIKey: SCIZFIBWHOIVSB-QFQAPSNQSA-N
• XLogP: 6.97
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 71205486) is (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCCN(C(=O)O)C2C(C)(C)C)s1.

What is the InChIKey of (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?

The InChIKey is SCIZFIBWHOIVSB-QFQAPSNQSA-N. The full InChI is InChI=1S/C31H42F3N3O5S/c1-29(2,3)24-17-36(16-21-10-8-14-41-21)27(43-24)35-26(38)22-15-20(31(32,33)34)11-12-23(22)42-18-19-9-7-13-37(28(39)40)25(19)30(4,5)6/h11-12,15,17,19,21,25H,7-10,13-14,16,18H2,1-6H3,(H,39,40)/b35-27-/t19-,21+,25?/m0/s1.

What are the key properties of (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?

(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 625.75 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71205486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).