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2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

C29H33F2N5O3 — CID 155622318

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESC[C@H](c1ncc(-c2ccc(F)cc2F)[nH]1)C(CC(=O)N1CCCC[C@@H]1C)(NC(=O)Cc1ccccc1)C(N)=O
InChIInChI=1S/C29H33F2N5O3/c1-18-8-6-7-13-36(18)26(38)16-29(28(32)39,35-25(37)14-20-9-4-3-5-10-20)19(2)27-33-17-24(34-27)22-12-11-21(30)15-23(22)31/h3-5,9-12,15,17-19H,6-8,13-14,16H2,1-2H3,(H2,32,39)(H,33,34)(H,35,37)/t18-,19+,29?/m0/s1
InChIKeySRTLSJMXAUPLIR-VQSPDULUSA-N
MW537.61 g/mol
LogP3.83
Rot. Bonds9

About 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 155622318) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
PubChem CID155622318
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESC[C@H](c1ncc(-c2ccc(F)cc2F)[nH]1)C(CC(=O)N1CCCC[C@@H]1C)(NC(=O)Cc1ccccc1)C(N)=O
InChIInChI=1S/C29H33F2N5O3/c1-18-8-6-7-13-36(18)26(38)16-29(28(32)39,35-25(37)14-20-9-4-3-5-10-20)19(2)27-33-17-24(34-27)22-12-11-21(30)15-23(22)31/h3-5,9-12,15,17-19H,6-8,13-14,16H2,1-2H3,(H2,32,39)(H,33,34)(H,35,37)/t18-,19+,29?/m0/s1
InChIKeySRTLSJMXAUPLIR-VQSPDULUSA-N
XLogP3.83
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (CID 155622318) is 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is C[C@H](c1ncc(-c2ccc(F)cc2F)[nH]1)C(CC(=O)N1CCCC[C@@H]1C)(NC(=O)Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is SRTLSJMXAUPLIR-VQSPDULUSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-18-8-6-7-13-36(18)26(38)16-29(28(32)39,35-25(37)14-20-9-4-3-5-10-20)19(2)27-33-17-24(34-27)22-12-11-21(30)15-23(22)31/h3-5,9-12,15,17-19H,6-8,13-14,16H2,1-2H3,(H2,32,39)(H,33,34)(H,35,37)/t18-,19+,29?/m0/s1.
What are the key properties of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 537.61 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 155622318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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