N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide

C22H21F3N2O4 — CID 29055806

IUPACN-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
SMILESCC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c1-14-19(15(2)28)21(22(23,24)25,20(30)27(14)13-17-9-6-12-31-17)26-18(29)11-10-16-7-4-3-5-8-16/h3-9,12H,10-11,13H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyRDKXNPXSQCRPMG-OAQYLSRUSA-N
MW434.41 g/mol
LogP3.53
Rot. Bonds7

About N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide

N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide (PubChem CID 29055806) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
PubChem CID29055806
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
SMILESCC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c1-14-19(15(2)28)21(22(23,24)25,20(30)27(14)13-17-9-6-12-31-17)26-18(29)11-10-16-7-4-3-5-8-16/h3-9,12H,10-11,13H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyRDKXNPXSQCRPMG-OAQYLSRUSA-N
XLogP3.53
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
CID 42587829
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
N-[(3S)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222331
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-phenylpropanamide
CID 2222332
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
N-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129844
N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
CID 4059007
N-[1-(furan-2-ylmethyl)-2-methyl-5-oxo-4-(trifluoromethyl)imidazol-4-yl]-4-methoxybenzamide
CID 17344757
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
CID 29064217

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide (CID 29055806) is N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide is CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide?
The InChIKey is RDKXNPXSQCRPMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-14-19(15(2)28)21(22(23,24)25,20(30)27(14)13-17-9-6-12-31-17)26-18(29)11-10-16-7-4-3-5-8-16/h3-9,12H,10-11,13H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide?
N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide has a molecular weight of 434.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-acetyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 29055806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).