fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one

C26H37F3N5O3+ — CID 142843095

IUPACfluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one
SMILESC=CCF.CC(C)=O.CF.CN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1
InChIInChI=1S/C19H22FN5O2.C3H5F.C3H6O.CH3F/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16;1-2-3-4;1-3(2)4;1-2/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3;2H,1,3H2;1-2H3;1H3/p+1/b7-3+;;;
InChIKeyKRAZOLGSQABLSO-XAEFZVGHSA-O
MW524.61 g/mol
LogP4.63
Rot. Bonds7

About fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one

fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one (PubChem CID 142843095) has the molecular formula C26H37F3N5O3+ and a molecular weight of 524.61 g/mol. Its IUPAC name is fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one.

Molecular Properties

Compound Namefluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one
PubChem CID142843095
Molecular FormulaC26H37F3N5O3+
Molecular Weight524.61 g/mol
Exact Mass524.28
IUPAC Namefluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one
SMILESC=CCF.CC(C)=O.CF.CN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1
InChIInChI=1S/C19H22FN5O2.C3H5F.C3H6O.CH3F/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16;1-2-3-4;1-3(2)4;1-2/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3;2H,1,3H2;1-2H3;1H3/p+1/b7-3+;;;
InChIKeyKRAZOLGSQABLSO-XAEFZVGHSA-O
XLogP4.63
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one?
The IUPAC name of fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one (CID 142843095) is fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one.
What is the SMILES notation for fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one?
The canonical SMILES for fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one is C=CCF.CC(C)=O.CF.CN(CC[n+]1cnc[nH]1)C(=O)N1CC(C/C=C/F)=CC1c1cccc(O)c1.
What is the InChIKey of fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one?
The InChIKey is KRAZOLGSQABLSO-XAEFZVGHSA-O. The full InChI is InChI=1S/C19H22FN5O2.C3H5F.C3H6O.CH3F/c1-23(8-9-24-14-21-13-22-24)19(27)25-12-15(4-3-7-20)10-18(25)16-5-2-6-17(26)11-16;1-2-3-4;1-3(2)4;1-2/h2-3,5-7,10-11,13-14,18,26H,4,8-9,12H2,1H3;2H,1,3H2;1-2H3;1H3/p+1/b7-3+;;;.
What are the key properties of fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one?
fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one has a molecular weight of 524.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;3-fluoroprop-1-ene;4-[(E)-3-fluoroprop-2-enyl]-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide;propan-2-one is sourced from PubChem (CID 142843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).