2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide

C30H34F3N5O4 — CID 175271816

About 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide

2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide (PubChem CID 175271816) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide
• PubChem CID: 175271816
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide
• SMILES: COc1ccc(C[C@@H](NC(=O)CC(C(N)=O)c2cnc[nH]2)C(=O)N2CC(CCCC(F)(F)F)(c3ccccc3)C2)cc1
• InChI: InChI=1S/C30H34F3N5O4/c1-42-22-10-8-20(9-11-22)14-24(37-26(39)15-23(27(34)40)25-16-35-19-36-25)28(41)38-17-29(18-38,12-5-13-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-11,16,19,23-24H,5,12-15,17-18H2,1H3,(H2,34,40)(H,35,36)(H,37,39)/t23?,24-/m1/s1
• InChIKey: PDSWUDWSJHBKEX-XMMISQBUSA-N
• XLogP: 3.62
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide?

The IUPAC name of 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide (CID 175271816) is 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide.

What is the SMILES notation for 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide?

The canonical SMILES for 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide is COc1ccc(C[C@@H](NC(=O)CC(C(N)=O)c2cnc[nH]2)C(=O)N2CC(CCCC(F)(F)F)(c3ccccc3)C2)cc1.

What is the InChIKey of 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide?

The InChIKey is PDSWUDWSJHBKEX-XMMISQBUSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-42-22-10-8-20(9-11-22)14-24(37-26(39)15-23(27(34)40)25-16-35-19-36-25)28(41)38-17-29(18-38,12-5-13-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-11,16,19,23-24H,5,12-15,17-18H2,1H3,(H2,34,40)(H,35,36)(H,37,39)/t23?,24-/m1/s1.

What are the key properties of 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide?

2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide has a molecular weight of 585.63 g/mol, XLogP of 3.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-imidazol-5-yl)-N'-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[3-phenyl-3-(4,4,4-trifluorobutyl)azetidin-1-yl]propan-2-yl]butanediamide is sourced from PubChem (CID 175271816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).