2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid

C12H15F3N2O3 — CID 114608686

IUPAC2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
SMILESCCCC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-2-4-8(11(19)20)16-10(18)9-5-3-6-17(9)7-12(13,14)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyVFMPKPOUESVLBP-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.03
Rot. Bonds6

About 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid

2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid (PubChem CID 114608686) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
PubChem CID114608686
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
SMILESCCCC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F3N2O3/c1-2-4-8(11(19)20)16-10(18)9-5-3-6-17(9)7-12(13,14)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyVFMPKPOUESVLBP-UHFFFAOYSA-N
XLogP2.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 114608621
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid
CID 114609112
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106353019
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
2-[(1-cyclopropylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43639324
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949
N-(1-hydroxy-4-methylpentan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609506
(2S)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104939894

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid (CID 114608686) is 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid is CCCC(NC(=O)c1cccn1CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid?
The InChIKey is VFMPKPOUESVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-4-8(11(19)20)16-10(18)9-5-3-6-17(9)7-12(13,14)15/h3,5-6,8H,2,4,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid?
2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid has a molecular weight of 292.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 114608686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).