N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C28H31FN2O3S — CID 42499256

About N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42499256) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• PubChem CID: 42499256
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• SMILES: CSc1ccc(C[C@@]2(CCC(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1
• InChI: InChI=1S/C28H31FN2O3S/c1-35-23-10-4-20(5-11-23)19-28(16-13-27(33)31-28)15-12-26(32)30-17-14-24(25-3-2-18-34-25)21-6-8-22(29)9-7-21/h2-11,18,24H,12-17,19H2,1H3,(H,30,32)(H,31,33)/t24-,28-/m1/s1
• InChIKey: YENFJUOFBKHZHD-UFHPHHKVSA-N
• XLogP: 5.45
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The IUPAC name of N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42499256) is N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

What is the SMILES notation for N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The canonical SMILES for N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is CSc1ccc(C[C@@]2(CCC(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1.

What is the InChIKey of N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The InChIKey is YENFJUOFBKHZHD-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-35-23-10-4-20(5-11-23)19-28(16-13-27(33)31-28)15-12-26(32)30-17-14-24(25-3-2-18-34-25)21-6-8-22(29)9-7-21/h2-11,18,24H,12-17,19H2,1H3,(H,30,32)(H,31,33)/t24-,28-/m1/s1.

What are the key properties of N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 494.63 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42499256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).