4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide

C₃₅H₃₇F₄N₇O₃ — CID 58428728

About 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide

4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide (PubChem CID 58428728) has the molecular formula C₃₅H₃₇F₄N₇O₃ and a molecular weight of 679.72 g/mol. Its IUPAC name is 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
• PubChem CID: 58428728
• Molecular Formula: C₃₅H₃₇F₄N₇O₃
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.29
• IUPAC Name: 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
• SMILES: O=C(Cc1ccc(NC2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(NC2CCN(Cc3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C35H37F4N7O3/c36-27-8-4-5-9-28(27)43-34(48)46-18-14-25(15-19-46)41-30-11-10-24(21-40-30)20-29(47)31-32(35(37,38)39)44-33(49-31)42-26-12-16-45(17-13-26)22-23-6-2-1-3-7-23/h1-11,21,25-26H,12-20,22H2,(H,40,41)(H,42,44)(H,43,48)
• InChIKey: WJZAZIKMCYWBGL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 115.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide (CID 58428728) is 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide is O=C(Cc1ccc(NC2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(NC2CCN(Cc3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The InChIKey is WJZAZIKMCYWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N7O3/c36-27-8-4-5-9-28(27)43-34(48)46-18-14-25(15-19-46)41-30-11-10-24(21-40-30)20-29(47)31-32(35(37,38)39)44-33(49-31)42-26-12-16-45(17-13-26)22-23-6-2-1-3-7-23/h1-11,21,25-26H,12-20,22H2,(H,40,41)(H,42,44)(H,43,48).

What are the key properties of 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide?

4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 679.72 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[2-[(1-benzylpiperidin-4-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58428728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58428728 — identifiers, structure, computed properties (public domain)

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