3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide

C30H39F3N4O2 — CID 138403863

IUPAC3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C30H39F3N4O2/c1-2-3-7-15-29(23-10-5-4-6-11-23)19-37(20-29)28(39)26(36-27(38)14-13-25-18-34-21-35-25)17-22-9-8-12-24(16-22)30(31,32)33/h4-6,8-12,16,25-26,34-35H,2-3,7,13-15,17-21H2,1H3,(H,36,38)/t25?,26-/m1/s1
InChIKeyAHSFDGYGZDLVKV-FXDYGKIASA-N
MW544.66 g/mol
LogP4.39
Rot. Bonds12

About 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide

3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide (PubChem CID 138403863) has the molecular formula C30H39F3N4O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide.

Molecular Properties

Compound Name3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide
PubChem CID138403863
Molecular FormulaC30H39F3N4O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Name3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C30H39F3N4O2/c1-2-3-7-15-29(23-10-5-4-6-11-23)19-37(20-29)28(39)26(36-27(38)14-13-25-18-34-21-35-25)17-22-9-8-12-24(16-22)30(31,32)33/h4-6,8-12,16,25-26,34-35H,2-3,7,13-15,17-21H2,1H3,(H,36,38)/t25?,26-/m1/s1
InChIKeyAHSFDGYGZDLVKV-FXDYGKIASA-N
XLogP4.39
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide?
The IUPAC name of 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide (CID 138403863) is 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide.
What is the SMILES notation for 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide?
The canonical SMILES for 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide is CCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NC(=O)CCC2CNCN2)C1.
What is the InChIKey of 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide?
The InChIKey is AHSFDGYGZDLVKV-FXDYGKIASA-N. The full InChI is InChI=1S/C30H39F3N4O2/c1-2-3-7-15-29(23-10-5-4-6-11-23)19-37(20-29)28(39)26(36-27(38)14-13-25-18-34-21-35-25)17-22-9-8-12-24(16-22)30(31,32)33/h4-6,8-12,16,25-26,34-35H,2-3,7,13-15,17-21H2,1H3,(H,36,38)/t25?,26-/m1/s1.
What are the key properties of 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide?
3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide has a molecular weight of 544.66 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazolidin-4-yl-N-[(2R)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 138403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).