N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide

C20H23F3N2O3 — CID 42587829

IUPACN-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O
InChIInChI=1S/C20H23F3N2O3/c1-4-5-11-16(27)24-19(20(21,22)23)17(14(3)26)13(2)25(18(19)28)12-15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyNGRNJDZEMYQDRM-IBGZPJMESA-N
MW396.41 g/mol
LogP3.50
Rot. Bonds7

About N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide

N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide (PubChem CID 42587829) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
PubChem CID42587829
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC NameN-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O
InChIInChI=1S/C20H23F3N2O3/c1-4-5-11-16(27)24-19(20(21,22)23)17(14(3)26)13(2)25(18(19)28)12-15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyNGRNJDZEMYQDRM-IBGZPJMESA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
methyl (4S)-1-benzyl-2-methyl-4-(3-methylbutanoylamino)-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 92651854
N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
CID 92651778
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42587825
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
CID 29064217
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 92651830
N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
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
N-[5-oxo-2-phenyl-1-(2-phenylethyl)-4-(trifluoromethyl)imidazol-4-yl]pentanamide
CID 17344604

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide?
The IUPAC name of N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide (CID 42587829) is N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide.
What is the SMILES notation for N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide?
The canonical SMILES for N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide is CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O.
What is the InChIKey of N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide?
The InChIKey is NGRNJDZEMYQDRM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-4-5-11-16(27)24-19(20(21,22)23)17(14(3)26)13(2)25(18(19)28)12-15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide?
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide has a molecular weight of 396.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide is sourced from PubChem (CID 42587829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).