2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C21H28F3N5O — CID 166763527

IUPAC2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1N=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)NO1
InChIInChI=1S/C21H28F3N5O/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-27-19(30-28-18)17-6-3-11-29(17)20(25)26/h9-10,12-13,17,19H,1-8,11H2,(H3,25,26)(H,27,28)
InChIKeyNTFQYSQYQASJOB-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.79
Rot. Bonds5

About 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 166763527) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID166763527
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1N=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)NO1
InChIInChI=1S/C21H28F3N5O/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-27-19(30-28-18)17-6-3-11-29(17)20(25)26/h9-10,12-13,17,19H,1-8,11H2,(H3,25,26)(H,27,28)
InChIKeyNTFQYSQYQASJOB-UHFFFAOYSA-N
XLogP3.79
TPSA86.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
CID 131981350
(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
CID 131981419
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
1-Butyl-4-(2-fluoropropan-2-yl)benzene;ethane;methanol;1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
CID 145378436
(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
2-[[(Z)-[(methylideneamino)-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]pyrrolidine-1-carboximidamide
CID 155353282
(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
CID 166763484
3-[4-(2-Cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-2,5-dihydro-1,2,4-oxadiazole
CID 166763490
5-(1-Methylpyrrolidin-2-yl)-3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole
CID 166763499
1-[2-[3-[4-Methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
CID 145378437

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 166763527) is 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1N=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)NO1.
What is the InChIKey of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is NTFQYSQYQASJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-27-19(30-28-18)17-6-3-11-29(17)20(25)26/h9-10,12-13,17,19H,1-8,11H2,(H3,25,26)(H,27,28).
What are the key properties of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 423.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 166763527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).