5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid

C13H17F3N2O3 — CID 114609112

IUPAC5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9(4-2-6-11(19)20)17-12(21)10-5-3-7-18(10)8-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLXHGPRPNFHRKMO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.42
Rot. Bonds7

About 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid

5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid (PubChem CID 114609112) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid
PubChem CID114609112
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-9(4-2-6-11(19)20)17-12(21)10-5-3-7-18(10)8-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyLXHGPRPNFHRKMO-UHFFFAOYSA-N
XLogP2.42
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]pentanoic acid
CID 114608686
N-(1-hydroxy-4-methylpentan-2-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609506
N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106120552
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106353019
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
4-amino-4-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 114608621
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153
1-(2,2-difluoroethyl)-N-(4-hydroxybutan-2-yl)pyrrole-2-carboxamide
CID 114609754
5-[(2-tert-butylbenzoyl)amino]hexanoic acid
CID 82845775

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid (CID 114609112) is 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid?
The InChIKey is LXHGPRPNFHRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9(4-2-6-11(19)20)17-12(21)10-5-3-7-18(10)8-13(14,15)16/h3,5,7,9H,2,4,6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid?
5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 114609112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).