N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide

C32H36F3N5O3 — CID 171645393

About N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 171645393) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 171645393
• Molecular Formula: C32H36F3N5O3
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(OC3CCN(CC(F)(F)F)CC3)cc12
• InChI: InChI=1S/C32H36F3N5O3/c1-21-15-22(16-30(41)38-23-18-37-40(19-23)31(2,3)4)5-8-28(21)43-29-9-12-36-27-7-6-25(17-26(27)29)42-24-10-13-39(14-11-24)20-32(33,34)35/h5-9,12,15,17-19,24H,10-11,13-14,16,20H2,1-4H3,(H,38,41)
• InChIKey: XSFVEMDKCSXYMX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide (CID 171645393) is N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(OC3CCN(CC(F)(F)F)CC3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is XSFVEMDKCSXYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-21-15-22(16-30(41)38-23-18-37-40(19-23)31(2,3)4)5-8-28(21)43-29-9-12-36-27-7-6-25(17-26(27)29)42-24-10-13-39(14-11-24)20-32(33,34)35/h5-9,12,15,17-19,24H,10-11,13-14,16,20H2,1-4H3,(H,38,41).

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 595.67 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171645393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).