ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene

C21H33F3N2O2 — CID 143519471

IUPACethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCNC1
InChIInChI=1S/C14H19F3N2O2.C5H8.C2H6/c1-20-13-5-4-12(21-14(15,16)17)7-10(13)8-19-11-3-2-6-18-9-11;1-3-5-4-2;1-2/h4-5,7,11,18-19H,2-3,6,8-9H2,1H3;3-5H,1H2,2H3;1-2H3/b;5-4-;/t11-;;/m0../s1
InChIKeyQXTIUHLKYGVTSH-CTNRIFSZSA-N
MW402.50 g/mol
LogP5.21
Rot. Bonds6

About ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene

ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene (PubChem CID 143519471) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene
PubChem CID143519471
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
IUPAC Nameethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCNC1
InChIInChI=1S/C14H19F3N2O2.C5H8.C2H6/c1-20-13-5-4-12(21-14(15,16)17)7-10(13)8-19-11-3-2-6-18-9-11;1-3-5-4-2;1-2/h4-5,7,11,18-19H,2-3,6,8-9H2,1H3;3-5H,1H2,2H3;1-2H3/b;5-4-;/t11-;;/m0../s1
InChIKeyQXTIUHLKYGVTSH-CTNRIFSZSA-N
XLogP5.21
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CP-122721
CID 9821217
25I-NBOMe
CID 10251906
CP-100263
CID 9796216
CP-99994
CID 5311057
2-(2,5-Dimethoxyphenyl)pyrrolidine
CID 3489372
25D-Nbome
CID 118536027
1-(2-(2-Methoxyphenyl)-1-phenylethyl)piperazine
CID 44414722
1-(2-(2-(Difluoromethoxy)phenyl)-1-phenylethyl)piperazine (enantiomeric mix)
CID 46890395
1-(1-(2-Fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine (enantiomeric mix)
CID 46890492
1-(1-(4-Fluorophenyl)-2-(2-(trifluoromethoxy)phenyl)ethyl)piperazine (enantiomeric mix)
CID 46890532
(2S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 105083
(2-Difluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 9945487

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene?
The IUPAC name of ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene (CID 143519471) is ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene.
What is the SMILES notation for ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene?
The canonical SMILES for ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene is C=C/C=C\C.CC.COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCNC1.
What is the InChIKey of ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene?
The InChIKey is QXTIUHLKYGVTSH-CTNRIFSZSA-N. The full InChI is InChI=1S/C14H19F3N2O2.C5H8.C2H6/c1-20-13-5-4-12(21-14(15,16)17)7-10(13)8-19-11-3-2-6-18-9-11;1-3-5-4-2;1-2/h4-5,7,11,18-19H,2-3,6,8-9H2,1H3;3-5H,1H2,2H3;1-2H3/b;5-4-;/t11-;;/m0../s1.
What are the key properties of ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene?
ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene has a molecular weight of 402.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 143519471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).