1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H41F2N3O3 — CID 59167936

About 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59167936) has the molecular formula C37H41F2N3O3 and a molecular weight of 613.75 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 59167936
• Molecular Formula: C37H41F2N3O3
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.31
• IUPAC Name: 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(CCc3ccccc3)cn2)c1
• InChI: InChI=1S/C37H41F2N3O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(22-30)36(44)41-34(21-28-19-31(38)23-32(39)20-28)35(43)33-14-13-27(24-40-33)12-11-26-9-7-6-8-10-26/h6-10,13-14,17-20,22-24,34-35,43H,4-5,11-12,15-16,21H2,1-3H3,(H,41,44)/t34-,35?/m0/s1
• InChIKey: PSCPCAUTGKGKDK-SFCXHYMASA-N
• XLogP: 6.79
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59167936) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(CCc3ccccc3)cn2)c1.

What is the InChIKey of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is PSCPCAUTGKGKDK-SFCXHYMASA-N. The full InChI is InChI=1S/C37H41F2N3O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(22-30)36(44)41-34(21-28-19-31(38)23-32(39)20-28)35(43)33-14-13-27(24-40-33)12-11-26-9-7-6-8-10-26/h6-10,13-14,17-20,22-24,34-35,43H,4-5,11-12,15-16,21H2,1-3H3,(H,41,44)/t34-,35?/m0/s1.

What are the key properties of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 613.75 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59167936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).