4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide

C17H15ClF3N3O2 — CID 4295178

IUPAC4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide
SMILESC=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1
InChIInChI=1S/C17H15ClF3N3O2/c1-3-4-22-16(26)13-5-10(7-23-13)15(25)9(2)14-12(18)6-11(8-24-14)17(19,20)21/h3,5-9,23H,1,4H2,2H3,(H,22,26)
InChIKeyVPJCNCRZSGJXSO-UHFFFAOYSA-N
MW385.77 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide

4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide (PubChem CID 4295178) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide
PubChem CID4295178
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide
SMILESC=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1
InChIInChI=1S/C17H15ClF3N3O2/c1-3-4-22-16(26)13-5-10(7-23-13)15(25)9(2)14-12(18)6-11(8-24-14)17(19,20)21/h3,5-9,23H,1,4H2,2H3,(H,22,26)
InChIKeyVPJCNCRZSGJXSO-UHFFFAOYSA-N
XLogP3.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 53.98
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 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide (CID 4295178) is 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide is C=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1.
What is the InChIKey of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide?
The InChIKey is VPJCNCRZSGJXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c1-3-4-22-16(26)13-5-10(7-23-13)15(25)9(2)14-12(18)6-11(8-24-14)17(19,20)21/h3,5-9,23H,1,4H2,2H3,(H,22,26).
What are the key properties of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide?
4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide has a molecular weight of 385.77 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-N-prop-2-enyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 4295178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).