N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

C28H25F2N3O5 — CID 93134232

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 93134232) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 93134232
• Molecular Formula: C28H25F2N3O5
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H25F2N3O5/c1-36-12-11-32(28(35)19-5-4-6-20(29)13-19)16-27(34)33-24(18-9-10-25-26(14-18)38-17-37-25)15-23(31-33)21-7-2-3-8-22(21)30/h2-10,13-14,24H,11-12,15-17H2,1H3/t24-/m0/s1
• InChIKey: ZJKYXSORQDNWJA-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 80.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (CID 93134232) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The InChIKey is ZJKYXSORQDNWJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-36-12-11-32(28(35)19-5-4-6-20(29)13-19)16-27(34)33-24(18-9-10-25-26(14-18)38-17-37-25)15-23(31-33)21-7-2-3-8-22(21)30/h2-10,13-14,24H,11-12,15-17H2,1H3/t24-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 521.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93134232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).