(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine

C25H30F5N3O3 — CID 144747836

IUPAC(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine
SMILESC=c1ccc(C(=O)NCCO)c(C)/c1=C/N(C)CC1CCN(C(=O)c2ccc(F)cc2)C1.FF.FF
InChIInChI=1S/C25H30FN3O3.2F2/c1-17-4-9-22(24(31)27-11-13-30)18(2)23(17)16-28(3)14-19-10-12-29(15-19)25(32)20-5-7-21(26)8-6-20;2*1-2/h4-9,16,19,30H,1,10-15H2,2-3H3,(H,27,31);;/b23-16+;;
InChIKeyFBIZYUHQKNLDMQ-CGSMVWNQSA-N
MW515.52 g/mol
LogP2.78
Rot. Bonds7

About (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine

(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine (PubChem CID 144747836) has the molecular formula C25H30F5N3O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine.

Molecular Properties

Compound Name(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine
PubChem CID144747836
Molecular FormulaC25H30F5N3O3
Molecular Weight515.52 g/mol
Exact Mass515.22
IUPAC Name(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine
SMILESC=c1ccc(C(=O)NCCO)c(C)/c1=C/N(C)CC1CCN(C(=O)c2ccc(F)cc2)C1.FF.FF
InChIInChI=1S/C25H30FN3O3.2F2/c1-17-4-9-22(24(31)27-11-13-30)18(2)23(17)16-28(3)14-19-10-12-29(15-19)25(32)20-5-7-21(26)8-6-20;2*1-2/h4-9,16,19,30H,1,10-15H2,2-3H3,(H,27,31);;/b23-16+;;
InChIKeyFBIZYUHQKNLDMQ-CGSMVWNQSA-N
XLogP2.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine?
The IUPAC name of (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine (CID 144747836) is (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine.
What is the SMILES notation for (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine?
The canonical SMILES for (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine is C=c1ccc(C(=O)NCCO)c(C)/c1=C/N(C)CC1CCN(C(=O)c2ccc(F)cc2)C1.FF.FF.
What is the InChIKey of (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine?
The InChIKey is FBIZYUHQKNLDMQ-CGSMVWNQSA-N. The full InChI is InChI=1S/C25H30FN3O3.2F2/c1-17-4-9-22(24(31)27-11-13-30)18(2)23(17)16-28(3)14-19-10-12-29(15-19)25(32)20-5-7-21(26)8-6-20;2*1-2/h4-9,16,19,30H,1,10-15H2,2-3H3,(H,27,31);;/b23-16+;;.
What are the key properties of (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine?
(3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine has a molecular weight of 515.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]methyl-methylamino]methylidene]-N-(2-hydroxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;molecular fluorine is sourced from PubChem (CID 144747836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).