(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine

C27H35F3N2O2 — CID 10719380

IUPAC(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/C(Cc1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H35F3N2O2/c1-4-25(5-2,33-3)24-17-12-18-32(24)31-21-26(27(28,29)30,19-22-13-8-6-9-14-22)34-20-23-15-10-7-11-16-23/h6-11,13-16,21,24H,4-5,12,17-20H2,1-3H3/b31-21+/t24-,26?/m0/s1
InChIKeyOSGKCQOKOOQJDP-CDNNUXOXSA-N
MW476.58 g/mol
LogP6.40
Rot. Bonds11

About (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine

(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine (PubChem CID 10719380) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine.

Molecular Properties

Compound Name(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
PubChem CID10719380
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/C(Cc1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H35F3N2O2/c1-4-25(5-2,33-3)24-17-12-18-32(24)31-21-26(27(28,29)30,19-22-13-8-6-9-14-22)34-20-23-15-10-7-11-16-23/h6-11,13-16,21,24H,4-5,12,17-20H2,1-3H3/b31-21+/t24-,26?/m0/s1
InChIKeyOSGKCQOKOOQJDP-CDNNUXOXSA-N
XLogP6.40
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(E)-2-[(E)-but-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 134880515
(E)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-pyrrolidin-1-ylpropan-1-imine
CID 10613190
(E)-3,3,3-trifluoro-2-methyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10732971
(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)-2-[(E)-hex-2-enoxy]-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-1-phenylethanimine
CID 11047331
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylmethoxybutan-1-imine
CID 25068073
N-[2-(benzhydryloxymethyl)pyrrolidin-1-yl]methanimine
CID 91019649

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine?
The IUPAC name of (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine (CID 10719380) is (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine.
What is the SMILES notation for (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine?
The canonical SMILES for (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine is CCC(CC)(OC)[C@@H]1CCCN1/N=C/C(Cc1ccccc1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine?
The InChIKey is OSGKCQOKOOQJDP-CDNNUXOXSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-4-25(5-2,33-3)24-17-12-18-32(24)31-21-26(27(28,29)30,19-22-13-8-6-9-14-22)34-20-23-15-10-7-11-16-23/h6-11,13-16,21,24H,4-5,12,17-20H2,1-3H3/b31-21+/t24-,26?/m0/s1.
What are the key properties of (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine?
(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine has a molecular weight of 476.58 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine is sourced from PubChem (CID 10719380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).