4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide

C19H25FN2O2 — CID 95777428

IUPAC4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide
SMILESC[C@@H](CCc1cccn1C)NC(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C19H25FN2O2/c1-15(10-11-17-7-4-12-22(17)2)21-19(23)9-5-13-24-18-8-3-6-16(20)14-18/h3-4,6-8,12,14-15H,5,9-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFVXUFSFGGGHQTK-HNNXBMFYSA-N
MW332.42 g/mol
LogP3.46
Rot. Bonds9

About 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide

4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide (PubChem CID 95777428) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide
PubChem CID95777428
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide
SMILESC[C@@H](CCc1cccn1C)NC(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C19H25FN2O2/c1-15(10-11-17-7-4-12-22(17)2)21-19(23)9-5-13-24-18-8-3-6-16(20)14-18/h3-4,6-8,12,14-15H,5,9-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFVXUFSFGGGHQTK-HNNXBMFYSA-N
XLogP3.46
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
N-[(2S)-1-aminopropan-2-yl]-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 120506795
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
4-(3-fluorophenoxy)-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 52717221
N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3-pyrazol-1-ylpropanamide
CID 100662600
2-[3-(hydroxymethyl)phenoxy]-N-[4-(1-methylpyrrol-2-yl)butan-2-yl]propanamide
CID 109389063
N-(2-amino-1-cyclopropylethyl)-4-(3-fluorophenoxy)butanamide
CID 119616655
4-(3-fluorophenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 47336960
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
N-(2-amino-1-cyclopropylethyl)-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 119616654
6-(3-fluorophenoxy)hexan-3-one
CID 106801939

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide?
The IUPAC name of 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide (CID 95777428) is 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide.
What is the SMILES notation for 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide?
The canonical SMILES for 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide is C[C@@H](CCc1cccn1C)NC(=O)CCCOc1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide?
The InChIKey is FVXUFSFGGGHQTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-15(10-11-17-7-4-12-22(17)2)21-19(23)9-5-13-24-18-8-3-6-16(20)14-18/h3-4,6-8,12,14-15H,5,9-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide?
4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide has a molecular weight of 332.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide is sourced from PubChem (CID 95777428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).