N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C12H13F3N2O — CID 106223250

IUPACN-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-2-3-4-7-16-11(18)10-6-5-8-17(10)9-12(13,14)15/h1,5-6,8H,3-4,7,9H2,(H,16,18)
InChIKeyZQDIWLKAQOBQKB-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.19
Rot. Bonds5

About N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 106223250) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID106223250
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-2-3-4-7-16-11(18)10-6-5-8-17(10)9-12(13,14)15/h1,5-6,8H,3-4,7,9H2,(H,16,18)
InChIKeyZQDIWLKAQOBQKB-UHFFFAOYSA-N
XLogP2.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-N-pent-4-ynylpyrrole-2-carboxamide
CID 106223251
N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106120552
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609725
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
CID 114608986
N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106243525
N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609214
N-(2-hydroxy-4,4-dimethylpentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 107155217
N-hex-5-ynyl-1-piperidin-4-ylpyrrole-2-carboxamide
CID 106213127
N-(pyrrolidin-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610544
2,6-dimethyl-N-pent-4-ynylbenzamide
CID 103714373

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 106223250) is N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is C#CCCCNC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is ZQDIWLKAQOBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-3-4-7-16-11(18)10-6-5-8-17(10)9-12(13,14)15/h1,5-6,8H,3-4,7,9H2,(H,16,18).
What are the key properties of N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 258.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).