3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

C34H31FN6O4 — CID 175221168

About 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 175221168) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
• PubChem CID: 175221168
• Molecular Formula: C34H31FN6O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
• SMILES: COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3cccc(F)c3)nn2)cc1
• InChI: InChI=1S/C34H31FN6O4/c1-40(26-15-17-27(45-2)18-16-26)34(44)30(19-23-9-4-3-5-10-23)36-32(42)22-41-21-31(38-39-41)28-13-6-7-14-29(28)37-33(43)24-11-8-12-25(35)20-24/h3-18,20-21,30H,19,22H2,1-2H3,(H,36,42)(H,37,43)
• InChIKey: SRTSQWWQJRMBAS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 175221168) is 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?

The canonical SMILES for 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3cccc(F)c3)nn2)cc1.

What is the InChIKey of 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?

The InChIKey is SRTSQWWQJRMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-40(26-15-17-27(45-2)18-16-26)34(44)30(19-23-9-4-3-5-10-23)36-32(42)22-41-21-31(38-39-41)28-13-6-7-14-29(28)37-33(43)24-11-8-12-25(35)20-24/h3-18,20-21,30H,19,22H2,1-2H3,(H,36,42)(H,37,43).

What are the key properties of 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?

3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide has a molecular weight of 606.66 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 175221168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).