(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine

C35H43F3N2O2 — CID 177499341

IUPAC(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine
SMILESCCCCCCC[C@@](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3N2O2/c1-3-4-5-6-16-25-33(35(36,37)38,42-27-29-18-10-7-11-19-29)28-39-40-26-17-24-32(40)34(41-2,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,28,32H,3-6,16-17,24-27H2,1-2H3/b39-28+/t32-,33-/m0/s1
InChIKeyTXWFFOCMIBYCEU-WAQZXHEFSA-N
MW580.74 g/mol
LogP8.91
Rot. Bonds15

About (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine

(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine (PubChem CID 177499341) has the molecular formula C35H43F3N2O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine.

Molecular Properties

Compound Name(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine
PubChem CID177499341
Molecular FormulaC35H43F3N2O2
Molecular Weight580.74 g/mol
Exact Mass580.33
IUPAC Name(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine
SMILESCCCCCCC[C@@](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3N2O2/c1-3-4-5-6-16-25-33(35(36,37)38,42-27-29-18-10-7-11-19-29)28-39-40-26-17-24-32(40)34(41-2,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,28,32H,3-6,16-17,24-27H2,1-2H3/b39-28+/t32-,33-/m0/s1
InChIKeyTXWFFOCMIBYCEU-WAQZXHEFSA-N
XLogP8.91
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 134875491
(2R,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
CID 177556163
Ctk0J6719
CID 10661477
(2S,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
CID 11730554
(2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
CID 15852817
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(3E)-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10567403
(E)-2-benzyl-3,3,3-trifluoro-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10571562
(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10595452
(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10719380
(E)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10832478
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
CID 10833916

Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine?
The IUPAC name of (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine (CID 177499341) is (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine.
What is the SMILES notation for (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine?
The canonical SMILES for (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine is CCCCCCC[C@@](/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine?
The InChIKey is TXWFFOCMIBYCEU-WAQZXHEFSA-N. The full InChI is InChI=1S/C35H43F3N2O2/c1-3-4-5-6-16-25-33(35(36,37)38,42-27-29-18-10-7-11-19-29)28-39-40-26-17-24-32(40)34(41-2,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,28,32H,3-6,16-17,24-27H2,1-2H3/b39-28+/t32-,33-/m0/s1.
What are the key properties of (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine?
(E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine has a molecular weight of 580.74 g/mol, XLogP of 8.91, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxy-2-(trifluoromethyl)nonan-1-imine is sourced from PubChem (CID 177499341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).