(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol

C27H33F3N2O2 — CID 163883618

IUPAC(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol
SMILESCCN(C)/C=C1\O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C27H33F3N2O2/c1-4-31(3)17-25-22-10-5-18(2)26(33)23(22)15-24(34-25)20-11-13-32(14-12-20)16-19-6-8-21(9-7-19)27(28,29)30/h5-10,17,20,24,33H,4,11-16H2,1-3H3/b25-17-/t24-/m0/s1
InChIKeyPVKYISGSUZAXQS-FDJRJZQMSA-N
MW474.57 g/mol
LogP5.82
Rot. Bonds5

About (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol

(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol (PubChem CID 163883618) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol.

Molecular Properties

Compound Name(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol
PubChem CID163883618
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol
SMILESCCN(C)/C=C1\O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C27H33F3N2O2/c1-4-31(3)17-25-22-10-5-18(2)26(33)23(22)15-24(34-25)20-11-13-32(14-12-20)16-19-6-8-21(9-7-19)27(28,29)30/h5-10,17,20,24,33H,4,11-16H2,1-3H3/b25-17-/t24-/m0/s1
InChIKeyPVKYISGSUZAXQS-FDJRJZQMSA-N
XLogP5.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67090409
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 87264754
N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336018
4-piperidin-1-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 27267003
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
N-methyl-2-[4-(tetrazol-1-yl)phenyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 56643412
N,1,5-trimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-3-carboxamide
CID 172933883
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
1-[(4-tert-butylphenyl)methyl]-N,N-diethylpiperidin-4-amine
CID 118683629
2-(4-acetamidophenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70693583
2-(4,6-dimethylpyrimidin-2-yl)oxy-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 59336139

Frequently Asked Questions

What is the IUPAC name of (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol?
The IUPAC name of (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol (CID 163883618) is (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol.
What is the SMILES notation for (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol?
The canonical SMILES for (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol is CCN(C)/C=C1\O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O.
What is the InChIKey of (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol?
The InChIKey is PVKYISGSUZAXQS-FDJRJZQMSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-4-31(3)17-25-22-10-5-18(2)26(33)23(22)15-24(34-25)20-11-13-32(14-12-20)16-19-6-8-21(9-7-19)27(28,29)30/h5-10,17,20,24,33H,4,11-16H2,1-3H3/b25-17-/t24-/m0/s1.
What are the key properties of (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol?
(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol has a molecular weight of 474.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol is sourced from PubChem (CID 163883618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).