(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide

C25H33F3N4O — CID 131981419

IUPAC(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1/C1=C/CCC/C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=N\O1
InChIInChI=1S/C25H33F3N4O/c26-25(27,28)20-16-19(14-13-18(20)12-11-17-6-1-2-7-17)21-8-3-4-10-23(33-31-21)22-9-5-15-32(22)24(29)30/h10,13-14,16-17,22H,1-9,11-12,15H2,(H3,29,30)/b23-10-,31-21+/t22-/m0/s1
InChIKeyZRRDOQRHWGBSSY-HFXFMRARSA-N
MW462.56 g/mol
LogP5.97
Rot. Bonds5

About (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide

(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981419) has the molecular formula C25H33F3N4O and a molecular weight of 462.56 g/mol. Its IUPAC name is (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
PubChem CID131981419
Molecular FormulaC25H33F3N4O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1/C1=C/CCC/C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=N\O1
InChIInChI=1S/C25H33F3N4O/c26-25(27,28)20-16-19(14-13-18(20)12-11-17-6-1-2-7-17)21-8-3-4-10-23(33-31-21)22-9-5-15-32(22)24(29)30/h10,13-14,16-17,22H,1-9,11-12,15H2,(H3,29,30)/b23-10-,31-21+/t22-/m0/s1
InChIKeyZRRDOQRHWGBSSY-HFXFMRARSA-N
XLogP5.97
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.97
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'}

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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-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
(2S)-N'-hydroxy-2-[1-[(E)-1-[4-octyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxyethenyl]pyrrolidine-1-carboximidamide
CID 145378543
(2S)-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-6-yl]pyrrolidine-1-carboximidamide
CID 166763484
2-[3-[4-(2-Cyclopentylethyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763527
3-amino-2-[[(E)-1-[4-[2-[4-(2-fluoropropan-2-yl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]pyrrolidine-1-carboximidamide
CID 145378453
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
CID 162606439
(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane
CID 145378576
(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide
CID 145378577

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide (CID 131981419) is (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1/C1=C/CCC/C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)=N\O1.
What is the InChIKey of (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide?
The InChIKey is ZRRDOQRHWGBSSY-HFXFMRARSA-N. The full InChI is InChI=1S/C25H33F3N4O/c26-25(27,28)20-16-19(14-13-18(20)12-11-17-6-1-2-7-17)21-8-3-4-10-23(33-31-21)22-9-5-15-32(22)24(29)30/h10,13-14,16-17,22H,1-9,11-12,15H2,(H3,29,30)/b23-10-,31-21+/t22-/m0/s1.
What are the key properties of (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide has a molecular weight of 462.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).