(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine

C22H25F3N2O2 — CID 44578095

IUPAC(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2
InChIInChI=1S/C22H25F3N2O2/c1-28-19-11-16-13-29-21(22(23,24)25)17(16)10-15(19)12-27-18-8-5-9-26-20(18)14-6-3-2-4-7-14/h2-4,6-7,10-11,18,20-21,26-27H,5,8-9,12-13H2,1H3/t18-,20-,21?/m0/s1
InChIKeyGGQQGJOPMGVPKN-WZENJKSDSA-N
MW406.45 g/mol
LogP4.41
Rot. Bonds5

About (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44578095) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44578095
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2
InChIInChI=1S/C22H25F3N2O2/c1-28-19-11-16-13-29-21(22(23,24)25)17(16)10-15(19)12-27-18-8-5-9-26-20(18)14-6-3-2-4-7-14/h2-4,6-7,10-11,18,20-21,26-27H,5,8-9,12-13H2,1H3/t18-,20-,21?/m0/s1
InChIKeyGGQQGJOPMGVPKN-WZENJKSDSA-N
XLogP4.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CJ-17493
CID 11327981
(2-Isopropoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10272852
(2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl)methyl)-2-phenylpiperidin-3-amine
CID 15516313
(2S,3S)-2-Phenyl-3-(5-(2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-2-methoxybenzyl)aminopiperidine
CID 15549736
(2S,3S)-3-(2-Methoxy-5-(2,2,2-trifluoroethyl)benzyl)amino-2-phenylpiperidine
CID 15549737
(S,3S)-3-[5-(1,1-Dimethyl-2,2,2-trifluoroethyl)-2-methoxybenzylamino]-2-phenylpiperidine
CID 44433394
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44577989
(2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)-1,3-dihydroisobenzofuran-5-yl)methyl)-2-phenylpiperidin-3-amine
CID 44593632
(2S,3S)-3-[(5-Methoxy-1-(trifluoromethyl)indan-6-yl)methylamino]-2-phenylpiperidine
CID 44593633
(2S,3S)-3-((6-Methoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-7-yl)methyl)amino-2-phenylpiperidine
CID 44593634
(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578023
(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578025

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine (CID 44578095) is (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2.
What is the InChIKey of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is GGQQGJOPMGVPKN-WZENJKSDSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-28-19-11-16-13-29-21(22(23,24)25)17(16)10-15(19)12-27-18-8-5-9-26-20(18)14-6-3-2-4-7-14/h2-4,6-7,10-11,18,20-21,26-27H,5,8-9,12-13H2,1H3/t18-,20-,21?/m0/s1.
What are the key properties of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 406.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44578095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).