(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide

C24H26F3N5O — CID 131981472

IUPAC(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=[N+]([O-])C(c2ccc(CCc3ccc(CC)cc3)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C24H26F3N5O/c1-2-15-5-7-16(8-6-15)9-10-17-11-12-18(14-19(17)24(25,26)27)21-30-22(32(21)33)20-4-3-13-31(20)23(28)29/h5-8,11-12,14,20H,2-4,9-10,13H2,1H3,(H3,28,29)/t20-/m0/s1
InChIKeyVDKNMFFOUMAJND-FQEVSTJZSA-N
MW457.50 g/mol
LogP4.08
Rot. Bonds6

About (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide

(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981472) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981472
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=[N+]([O-])C(c2ccc(CCc3ccc(CC)cc3)c(C(F)(F)F)c2)=N1
InChIInChI=1S/C24H26F3N5O/c1-2-15-5-7-16(8-6-15)9-10-17-11-12-18(14-19(17)24(25,26)27)21-30-22(32(21)33)20-4-3-13-31(20)23(28)29/h5-8,11-12,14,20H,2-4,9-10,13H2,1H3,(H3,28,29)/t20-/m0/s1
InChIKeyVDKNMFFOUMAJND-FQEVSTJZSA-N
XLogP4.08
TPSA91.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide (CID 131981472) is (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=[N+]([O-])C(c2ccc(CCc3ccc(CC)cc3)c(C(F)(F)F)c2)=N1.
What is the InChIKey of (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is VDKNMFFOUMAJND-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-2-15-5-7-16(8-6-15)9-10-17-11-12-18(14-19(17)24(25,26)27)21-30-22(32(21)33)20-4-3-13-31(20)23(28)29/h5-8,11-12,14,20H,2-4,9-10,13H2,1H3,(H3,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 457.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).