5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione

C42H34F6N2O4 — CID 145108434

IUPAC5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(CN3C(=O)c4ccc(CC5C[C@@H]5Cc5ccc(Oc6ccc(CN)cc6)cc5C(F)(F)F)cc4C3=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C42H34F6N2O4/c1-24-2-9-33(20-37(24)41(43,44)45)53-32-12-5-26(6-13-32)23-50-39(51)35-15-7-27(17-36(35)40(50)52)16-29-19-30(29)18-28-8-14-34(21-38(28)42(46,47)48)54-31-10-3-25(22-49)4-11-31/h2-15,17,20-21,29-30H,16,18-19,22-23,49H2,1H3/t29?,30-/m0/s1
InChIKeySYYRABWLQLFVJB-ZSXSBBPPSA-N
MW744.73 g/mol
LogP10.29
Rot. Bonds11

About 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione

5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione (PubChem CID 145108434) has the molecular formula C42H34F6N2O4 and a molecular weight of 744.73 g/mol. Its IUPAC name is 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
PubChem CID145108434
Molecular FormulaC42H34F6N2O4
Molecular Weight744.73 g/mol
Exact Mass744.24
IUPAC Name5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(CN3C(=O)c4ccc(CC5C[C@@H]5Cc5ccc(Oc6ccc(CN)cc6)cc5C(F)(F)F)cc4C3=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C42H34F6N2O4/c1-24-2-9-33(20-37(24)41(43,44)45)53-32-12-5-26(6-13-32)23-50-39(51)35-15-7-27(17-36(35)40(50)52)16-29-19-30(29)18-28-8-14-34(21-38(28)42(46,47)48)54-31-10-3-25(22-49)4-11-31/h2-15,17,20-21,29-30H,16,18-19,22-23,49H2,1H3/t29?,30-/m0/s1
InChIKeySYYRABWLQLFVJB-ZSXSBBPPSA-N
XLogP10.29
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.73
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]methyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 145979497
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532834
N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532844
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
2-Dodecyl-8,11-dimethoxy-7,12-bis(4-(trifluoromethyl)phenyl)-4,5,14,15-tetrahydro-1h-dinaphtho[2,1-e:1',2'-g]isoindole-1,3(2h)-dione
CID 129892631
5-(4-Tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 162406327
Bpi-P-omeph
CID 162341978
N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 10121557
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11495064
5-[4-[(dimethylamino)methyl]phenyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11532584
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione (CID 145108434) is 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(CN3C(=O)c4ccc(CC5C[C@@H]5Cc5ccc(Oc6ccc(CN)cc6)cc5C(F)(F)F)cc4C3=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is SYYRABWLQLFVJB-ZSXSBBPPSA-N. The full InChI is InChI=1S/C42H34F6N2O4/c1-24-2-9-33(20-37(24)41(43,44)45)53-32-12-5-26(6-13-32)23-50-39(51)35-15-7-27(17-36(35)40(50)52)16-29-19-30(29)18-28-8-14-34(21-38(28)42(46,47)48)54-31-10-3-25(22-49)4-11-31/h2-15,17,20-21,29-30H,16,18-19,22-23,49H2,1H3/t29?,30-/m0/s1.
What are the key properties of 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione?
5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 744.73 g/mol, XLogP of 10.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-[[4-[4-(aminomethyl)phenoxy]-2-(trifluoromethyl)phenyl]methyl]cyclopropyl]methyl]-2-[[4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 145108434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).