N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide

C28H33FN4O3 — CID 46195296

IUPACN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide
SMILESCCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)CCC2=NCC=N2)C1
InChIInChI=1S/C28H33FN4O3/c1-2-3-17-36-28(22-9-11-23(29)12-10-22)19-33(20-28)27(35)24(18-21-7-5-4-6-8-21)32-26(34)14-13-25-30-15-16-31-25/h4-12,15,24H,2-3,13-14,16-20H2,1H3,(H,32,34)/t24-/m1/s1
InChIKeyAKBGRQFHZZKNLM-XMMPIXPASA-N
MW492.60 g/mol
LogP3.67
Rot. Bonds12

About N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide

N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide (PubChem CID 46195296) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide
PubChem CID46195296
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC NameN-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide
SMILESCCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)CCC2=NCC=N2)C1
InChIInChI=1S/C28H33FN4O3/c1-2-3-17-36-28(22-9-11-23(29)12-10-22)19-33(20-28)27(35)24(18-21-7-5-4-6-8-21)32-26(34)14-13-25-30-15-16-31-25/h4-12,15,24H,2-3,13-14,16-20H2,1H3,(H,32,34)/t24-/m1/s1
InChIKeyAKBGRQFHZZKNLM-XMMPIXPASA-N
XLogP3.67
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide?
The IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide (CID 46195296) is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide.
What is the SMILES notation for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide?
The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide is CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)CCC2=NCC=N2)C1.
What is the InChIKey of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide?
The InChIKey is AKBGRQFHZZKNLM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-2-3-17-36-28(22-9-11-23(29)12-10-22)19-33(20-28)27(35)24(18-21-7-5-4-6-8-21)32-26(34)14-13-25-30-15-16-31-25/h4-12,15,24H,2-3,13-14,16-20H2,1H3,(H,32,34)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide?
N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide has a molecular weight of 492.60 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4H-imidazol-2-yl)propanamide is sourced from PubChem (CID 46195296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).