(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide

C15H22F3N3O3 — CID 166280533

IUPAC(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)NCC(=O)N1CC=CC1
InChIInChI=1S/C15H22F3N3O3/c1-10(2)7-11(20-12(22)8-15(16,17)18)14(24)19-9-13(23)21-5-3-4-6-21/h3-4,10-11H,5-9H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1
InChIKeyHCGCFXYPJYKURH-NSHDSACASA-N
MW349.35 g/mol
LogP0.98
Rot. Bonds7

About (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide

(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide (PubChem CID 166280533) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide
PubChem CID166280533
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)NCC(=O)N1CC=CC1
InChIInChI=1S/C15H22F3N3O3/c1-10(2)7-11(20-12(22)8-15(16,17)18)14(24)19-9-13(23)21-5-3-4-6-21/h3-4,10-11H,5-9H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1
InChIKeyHCGCFXYPJYKURH-NSHDSACASA-N
XLogP0.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide?
The IUPAC name of (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide (CID 166280533) is (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide is CC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)NCC(=O)N1CC=CC1.
What is the InChIKey of (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide?
The InChIKey is HCGCFXYPJYKURH-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-10(2)7-11(20-12(22)8-15(16,17)18)14(24)19-9-13(23)21-5-3-4-6-21/h3-4,10-11H,5-9H2,1-2H3,(H,19,24)(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide?
(2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide has a molecular weight of 349.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanamide is sourced from PubChem (CID 166280533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).