4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide

C21H14F3N3O2 — CID 31871947

IUPAC4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O2/c1-14-18(17(13-25)20(29-14)27-10-2-3-11-27)19(28)26-9-5-7-15-6-4-8-16(12-15)21(22,23)24/h2-4,6,8,10-12H,9H2,1H3,(H,26,28)
InChIKeyUDDITQNNKPMVRK-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.05
Rot. Bonds3

About 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide

4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide (PubChem CID 31871947) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide.

Molecular Properties

Compound Name4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
PubChem CID31871947
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O2/c1-14-18(17(13-25)20(29-14)27-10-2-3-11-27)19(28)26-9-5-7-15-6-4-8-16(12-15)21(22,23)24/h2-4,6,8,10-12H,9H2,1H3,(H,26,28)
InChIKeyUDDITQNNKPMVRK-UHFFFAOYSA-N
XLogP4.05
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide?
The IUPAC name of 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide (CID 31871947) is 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide.
What is the SMILES notation for 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide?
The canonical SMILES for 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide?
The InChIKey is UDDITQNNKPMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c1-14-18(17(13-25)20(29-14)27-10-2-3-11-27)19(28)26-9-5-7-15-6-4-8-16(12-15)21(22,23)24/h2-4,6,8,10-12H,9H2,1H3,(H,26,28).
What are the key properties of 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide?
4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide is sourced from PubChem (CID 31871947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).