3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C29H26F3N3O3 — CID 118357887

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 118357887) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 118357887
• Molecular Formula: C29H26F3N3O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CO)c2ccccc2)C=CC1F
• InChI: InChI=1S/C29H26F3N3O3/c30-20-11-17(12-21(31)15-20)13-26(35-29(38)24(16-36)18-5-2-1-3-6-18)27-22(7-4-10-34-27)19-8-9-25(32)23(14-19)28(33)37/h1-12,14-15,23-26,36H,13,16H2,(H2,33,37)(H,35,38)/t23?,24?,25?,26-/m0/s1
• InChIKey: WJHRQOBCXLTMHB-ILVMPNSOSA-N
• XLogP: 3.93
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 118357887) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CO)c2ccccc2)C=CC1F.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The InChIKey is WJHRQOBCXLTMHB-ILVMPNSOSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c30-20-11-17(12-21(31)15-20)13-26(35-29(38)24(16-36)18-5-2-1-3-6-18)27-22(7-4-10-34-27)19-8-9-25(32)23(14-19)28(33)37/h1-12,14-15,23-26,36H,13,16H2,(H2,33,37)(H,35,38)/t23?,24?,25?,26-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 118357887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).