(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide

C20H26F3N5O — CID 155353242

IUPAC(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1/C=N/C(=N\OC)c1ccc(CCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N5O/c1-29-27-18(26-12-16-3-2-10-28(16)19(24)25)15-9-8-14(7-6-13-4-5-13)17(11-15)20(21,22)23/h8-9,11-13,16H,2-7,10H2,1H3,(H3,24,25)/b26-12+,27-18-/t16-/m0/s1
InChIKeyJAEXOUQLHPTEPO-IKGWYUKWSA-N
MW409.46 g/mol
LogP3.78
Rot. Bonds6

About (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide

(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide (PubChem CID 155353242) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
PubChem CID155353242
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1/C=N/C(=N\OC)c1ccc(CCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N5O/c1-29-27-18(26-12-16-3-2-10-28(16)19(24)25)15-9-8-14(7-6-13-4-5-13)17(11-15)20(21,22)23/h8-9,11-13,16H,2-7,10H2,1H3,(H3,24,25)/b26-12+,27-18-/t16-/m0/s1
InChIKeyJAEXOUQLHPTEPO-IKGWYUKWSA-N
XLogP3.78
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.78
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981233
(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
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353167
(2S)-2-[[(Z)-[[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353170
2-[[(Z)-[[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-(methylideneamino)methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353212
(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
CID 155353239
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353282
2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353300
2-[2-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353332
(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
CID 166763484
(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide
CID 121266282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide (CID 155353242) is (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1/C=N/C(=N\OC)c1ccc(CCC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?
The InChIKey is JAEXOUQLHPTEPO-IKGWYUKWSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-29-27-18(26-12-16-3-2-10-28(16)19(24)25)15-9-8-14(7-6-13-4-5-13)17(11-15)20(21,22)23/h8-9,11-13,16H,2-7,10H2,1H3,(H3,24,25)/b26-12+,27-18-/t16-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?
(2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide has a molecular weight of 409.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-C-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).