N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide

C24H24F6N2O3 — CID 10128322

IUPACN-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/m1/s1
InChIKeyXTOLJIORQZGPMC-YFYZNPQRSA-N
MW502.46 g/mol
LogP5.11
Rot. Bonds7

About N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide

N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide (PubChem CID 10128322) has the molecular formula C24H24F6N2O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide
PubChem CID10128322
Molecular FormulaC24H24F6N2O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC NameN-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/m1/s1
InChIKeyXTOLJIORQZGPMC-YFYZNPQRSA-N
XLogP5.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide (CID 10128322) is N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide is CCC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.
What is the InChIKey of N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is XTOLJIORQZGPMC-YFYZNPQRSA-N. The full InChI is InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/m1/s1.
What are the key properties of N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide?
N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 502.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 10128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).