(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine

C21H20F6N2O — CID 123325418

IUPAC(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine
SMILES[H]/N=C1/C[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1C
InChIInChI=1S/C21H20F6N2O/c1-29-12-19(10-18(29)28,15-5-3-2-4-6-15)13-30-11-14-7-16(20(22,23)24)9-17(8-14)21(25,26)27/h2-9,28H,10-13H2,1H3/b28-18-/t19-/m0/s1
InChIKeyZOSCXJBMLXPVEN-UKAWQWHTSA-N
MW430.39 g/mol
LogP5.49
Rot. Bonds5

About (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine

(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine (PubChem CID 123325418) has the molecular formula C21H20F6N2O and a molecular weight of 430.39 g/mol. Its IUPAC name is (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine.

Molecular Properties

Compound Name(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine
PubChem CID123325418
Molecular FormulaC21H20F6N2O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC Name(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine
SMILES[H]/N=C1/C[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1C
InChIInChI=1S/C21H20F6N2O/c1-29-12-19(10-18(29)28,15-5-3-2-4-6-15)13-30-11-14-7-16(20(22,23)24)9-17(8-14)21(25,26)27/h2-9,28H,10-13H2,1H3/b28-18-/t19-/m0/s1
InChIKeyZOSCXJBMLXPVEN-UKAWQWHTSA-N
XLogP5.49
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidin-2-one
CID 22960728
1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene
CID 89058332
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-methyl-5-phenyl-2-propyl-4H-imidazole
CID 59904881
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 159592764
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
CID 19960232

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine?
The IUPAC name of (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine (CID 123325418) is (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine.
What is the SMILES notation for (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine?
The canonical SMILES for (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine is [H]/N=C1/C[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CN1C.
What is the InChIKey of (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine?
The InChIKey is ZOSCXJBMLXPVEN-UKAWQWHTSA-N. The full InChI is InChI=1S/C21H20F6N2O/c1-29-12-19(10-18(29)28,15-5-3-2-4-6-15)13-30-11-14-7-16(20(22,23)24)9-17(8-14)21(25,26)27/h2-9,28H,10-13H2,1H3/b28-18-/t19-/m0/s1.
What are the key properties of (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine?
(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine has a molecular weight of 430.39 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine is sourced from PubChem (CID 123325418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).