6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide

C34H38ClFN6O4 — CID 146361604

About 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide

6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide (PubChem CID 146361604) has the molecular formula C34H38ClFN6O4 and a molecular weight of 649.17 g/mol. Its IUPAC name is 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
• PubChem CID: 146361604
• Molecular Formula: C34H38ClFN6O4
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.26
• IUPAC Name: 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
• SMILES: CCOc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3cccnc3OCC)c(F)c2C(=O)NCCc2ncc[nH]2)[C@H](CC)C1
• InChI: InChI=1S/C34H38ClFN6O4/c1-4-23-21-41(34(44)26-10-9-22(35)20-28(26)45-5-2)18-19-42(23)27-12-11-24(25-8-7-14-40-33(25)46-6-3)31(36)30(27)32(43)39-15-13-29-37-16-17-38-29/h7-12,14,16-17,20,23H,4-6,13,15,18-19,21H2,1-3H3,(H,37,38)(H,39,43)/t23-/m1/s1
• InChIKey: GBDSPDNEGWRFET-HSZRJFAPSA-N
• XLogP: 5.78
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide?

The IUPAC name of 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide (CID 146361604) is 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide.

What is the SMILES notation for 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide?

The canonical SMILES for 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide is CCOc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3cccnc3OCC)c(F)c2C(=O)NCCc2ncc[nH]2)[C@H](CC)C1.

What is the InChIKey of 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide?

The InChIKey is GBDSPDNEGWRFET-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H38ClFN6O4/c1-4-23-21-41(34(44)26-10-9-22(35)20-28(26)45-5-2)18-19-42(23)27-12-11-24(25-8-7-14-40-33(25)46-6-3)31(36)30(27)32(43)39-15-13-29-37-16-17-38-29/h7-12,14,16-17,20,23H,4-6,13,15,18-19,21H2,1-3H3,(H,37,38)(H,39,43)/t23-/m1/s1.

What are the key properties of 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide?

6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide has a molecular weight of 649.17 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 146361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).