4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

C22H22F2N5O2+ — CID 58641187

IUPAC4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3/p+1
InChIKeyCRBTVCJRRLIHLG-UHFFFAOYSA-O
MW426.45 g/mol
LogP2.87
Rot. Bonds5

About 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide

4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 58641187) has the molecular formula C22H22F2N5O2+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID58641187
Molecular FormulaC22H22F2N5O2+
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1
InChIInChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3/p+1
InChIKeyCRBTVCJRRLIHLG-UHFFFAOYSA-O
XLogP2.87
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide (CID 58641187) is 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is CN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.
What is the InChIKey of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is CRBTVCJRRLIHLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F2N5O2/c1-27(7-8-28-14-25-13-26-28)22(31)29-12-16(19-11-17(23)5-6-20(19)24)10-21(29)15-3-2-4-18(30)9-15/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3/p+1.
What are the key properties of 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide?
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 58641187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).