(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine

C28H26F6N2O — CID 157228178

IUPAC(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C28H26F6N2O/c29-27(30,31)23-14-21(15-24(16-23)28(32,33)34)20-12-19-8-10-37-26(19)22(13-20)11-18-7-4-9-36(35)25(18)17-5-2-1-3-6-17/h1-3,5-6,12-16,18,25H,4,7-11,35H2/t18-,25+/m0/s1
InChIKeyQYSLLPGALNFFBF-AVRWGWEMSA-N
MW520.52 g/mol
LogP7.20
Rot. Bonds4

About (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine

(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine (PubChem CID 157228178) has the molecular formula C28H26F6N2O and a molecular weight of 520.52 g/mol. Its IUPAC name is (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
PubChem CID157228178
Molecular FormulaC28H26F6N2O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C28H26F6N2O/c29-27(30,31)23-14-21(15-24(16-23)28(32,33)34)20-12-19-8-10-37-26(19)22(13-20)11-18-7-4-9-36(35)25(18)17-5-2-1-3-6-17/h1-3,5-6,12-16,18,25H,4,7-11,35H2/t18-,25+/m0/s1
InChIKeyQYSLLPGALNFFBF-AVRWGWEMSA-N
XLogP7.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 159014334
(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
CID 67585503
(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586200
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 67585232
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192
(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride
CID 69240549
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
CID 150999414
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 67584556

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine (CID 157228178) is (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine is NN1CCC[C@@H](Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c2OCC3)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The InChIKey is QYSLLPGALNFFBF-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H26F6N2O/c29-27(30,31)23-14-21(15-24(16-23)28(32,33)34)20-12-19-8-10-37-26(19)22(13-20)11-18-7-4-9-36(35)25(18)17-5-2-1-3-6-17/h1-3,5-6,12-16,18,25H,4,7-11,35H2/t18-,25+/m0/s1.
What are the key properties of (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine has a molecular weight of 520.52 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 157228178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).