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;2,2,2-trifluoroacetic acid

C24H23F5N5O4+ — CID 162308120

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;2,2,2-trifluoroacetic acid
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F2N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3;(H,6,7)/p+1
InChIKeyLBLCSFHTGNUSNW-UHFFFAOYSA-O
MW540.47 g/mol
LogP3.51
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 162308120) has the molecular formula C24H23F5N5O4+ and a molecular weight of 540.47 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID162308120
Molecular FormulaC24H23F5N5O4+
Molecular Weight540.47 g/mol
Exact Mass540.17
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;2,2,2-trifluoroacetic acid
SMILESCN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F2N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3;(H,6,7)/p+1
InChIKeyLBLCSFHTGNUSNW-UHFFFAOYSA-O
XLogP3.51
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 162308120) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CN(CC[n+]1cnc[nH]1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is LBLCSFHTGNUSNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F2N5O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-6,9-11,13-14,21,30H,7-8,12H2,1H3;(H,6,7)/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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 540.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162308120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).