N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H34F3N5O4 — CID 76618916

About N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 76618916) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 76618916
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: C=CCOC1CN(C2CCN(c3c(C)noc3C)CC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H34F3N5O4/c1-4-12-38-23-16-35(21-8-10-34(11-9-21)25-17(2)33-39-18(25)3)15-22(23)32-24(36)14-31-26(37)19-6-5-7-20(13-19)27(28,29)30/h4-7,13,21-23H,1,8-12,14-16H2,2-3H3,(H,31,37)(H,32,36)
• InChIKey: WEJDVORXIKMSJA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 76618916) is N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is C=CCOC1CN(C2CCN(c3c(C)noc3C)CC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WEJDVORXIKMSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-4-12-38-23-16-35(21-8-10-34(11-9-21)25-17(2)33-39-18(25)3)15-22(23)32-24(36)14-31-26(37)19-6-5-7-20(13-19)27(28,29)30/h4-7,13,21-23H,1,8-12,14-16H2,2-3H3,(H,31,37)(H,32,36).

What are the key properties of N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 549.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 76618916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).