(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide

C25H31FN3O+ — CID 68733287

IUPAC(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc(F)c2)ccc1[N+]1(C2CCNC2)CCCC1C
InChIInChI=1S/C25H30FN3O/c1-18-15-22(28-25(30)11-8-20-6-3-7-21(26)16-20)9-10-24(18)29(14-4-5-19(29)2)23-12-13-27-17-23/h3,6-11,15-16,19,23,27H,4-5,12-14,17H2,1-2H3/p+1/b11-8+
InChIKeyXEYUFSMWVIHHGY-DHZHZOJOSA-O
MW408.54 g/mol
LogP4.64
Rot. Bonds5

About (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide (PubChem CID 68733287) has the molecular formula C25H31FN3O+ and a molecular weight of 408.54 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide
PubChem CID68733287
Molecular FormulaC25H31FN3O+
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc(F)c2)ccc1[N+]1(C2CCNC2)CCCC1C
InChIInChI=1S/C25H30FN3O/c1-18-15-22(28-25(30)11-8-20-6-3-7-21(26)16-20)9-10-24(18)29(14-4-5-19(29)2)23-12-13-27-17-23/h3,6-11,15-16,19,23,27H,4-5,12-14,17H2,1-2H3/p+1/b11-8+
InChIKeyXEYUFSMWVIHHGY-DHZHZOJOSA-O
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide (CID 68733287) is (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccc(F)c2)ccc1[N+]1(C2CCNC2)CCCC1C.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide?
The InChIKey is XEYUFSMWVIHHGY-DHZHZOJOSA-O. The full InChI is InChI=1S/C25H30FN3O/c1-18-15-22(28-25(30)11-8-20-6-3-7-21(26)16-20)9-10-24(18)29(14-4-5-19(29)2)23-12-13-27-17-23/h3,6-11,15-16,19,23,27H,4-5,12-14,17H2,1-2H3/p+1/b11-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide has a molecular weight of 408.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[3-methyl-4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 68733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).