(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine

C23H27F3N2O2 — CID 69249324

IUPAC(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN[C@@H]1CCN[C@@H]1c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-12-17(20(29-2)13-16(18)9-11-30-22)14-28-19-8-10-27-21(19)15-6-4-3-5-7-15/h3-7,12-13,19,21,27-28H,8-11,14H2,1-2H3/t19-,21-,22?/m1/s1
InChIKeyJYKDGRZEMHKMJM-ZJBPFHOOSA-N
MW420.48 g/mol
LogP4.24
Rot. Bonds5

About (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine

(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine (PubChem CID 69249324) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine
PubChem CID69249324
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN[C@@H]1CCN[C@@H]1c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-12-17(20(29-2)13-16(18)9-11-30-22)14-28-19-8-10-27-21(19)15-6-4-3-5-7-15/h3-7,12-13,19,21,27-28H,8-11,14H2,1-2H3/t19-,21-,22?/m1/s1
InChIKeyJYKDGRZEMHKMJM-ZJBPFHOOSA-N
XLogP4.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 69336534
N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine
CID 70278980
tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 21202088
1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine
CID 69335418
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 11501378
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585
(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
CID 44593634
(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 70000778
N-[(1-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)methyl]-2-phenylpiperidin-3-amine
CID 91395388
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine?
The IUPAC name of (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine (CID 69249324) is (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine.
What is the SMILES notation for (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine?
The canonical SMILES for (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine is COc1cc2c(cc1CN[C@@H]1CCN[C@@H]1c1ccccc1)C(C)(C(F)(F)F)OCC2.
What is the InChIKey of (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine?
The InChIKey is JYKDGRZEMHKMJM-ZJBPFHOOSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-12-17(20(29-2)13-16(18)9-11-30-22)14-28-19-8-10-27-21(19)15-6-4-3-5-7-15/h3-7,12-13,19,21,27-28H,8-11,14H2,1-2H3/t19-,21-,22?/m1/s1.
What are the key properties of (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine?
(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine has a molecular weight of 420.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine is sourced from PubChem (CID 69249324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).