N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide

C31H25FN2O4 — CID 177371638

IUPACN-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide
SMILES[2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1ccccc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C31H25FN2O4/c1-19(21-12-14-23(32)15-13-21)33-30(36)29(22-8-4-3-5-9-22)34(31(37)20(2)35)24-16-17-26-25-10-6-7-11-27(25)38-28(26)18-24/h3-19,29H,1-2H3,(H,33,36)/t19-,29+/m0/s1/i29D
InChIKeyAYBBHAXDSGWIEH-HXISUTTISA-N
MW509.56 g/mol
LogP6.27
Rot. Bonds7

About N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide

N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide (PubChem CID 177371638) has the molecular formula C31H25FN2O4 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide.

Molecular Properties

Compound NameN-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide
PubChem CID177371638
Molecular FormulaC31H25FN2O4
Molecular Weight509.56 g/mol
Exact Mass509.19
IUPAC NameN-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide
SMILES[2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1ccccc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C31H25FN2O4/c1-19(21-12-14-23(32)15-13-21)33-30(36)29(22-8-4-3-5-9-22)34(31(37)20(2)35)24-16-17-26-25-10-6-7-11-27(25)38-28(26)18-24/h3-19,29H,1-2H3,(H,33,36)/t19-,29+/m0/s1/i29D
InChIKeyAYBBHAXDSGWIEH-HXISUTTISA-N
XLogP6.27
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide?
The IUPAC name of N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide (CID 177371638) is N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide.
What is the SMILES notation for N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide?
The canonical SMILES for N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide is [2H][C@](C(=O)N[C@@H](C)c1ccc(F)cc1)(c1ccccc1)N(C(=O)C(C)=O)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide?
The InChIKey is AYBBHAXDSGWIEH-HXISUTTISA-N. The full InChI is InChI=1S/C31H25FN2O4/c1-19(21-12-14-23(32)15-13-21)33-30(36)29(22-8-4-3-5-9-22)34(31(37)20(2)35)24-16-17-26-25-10-6-7-11-27(25)38-28(26)18-24/h3-19,29H,1-2H3,(H,33,36)/t19-,29+/m0/s1/i29D.
What are the key properties of N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide?
N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide has a molecular weight of 509.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide is sourced from PubChem (CID 177371638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).