5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid

C37H40F6N2O8S — CID 159418688

IUPAC5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(OCC3CC3)cc2C1)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2c(cc1OCC1CC1)CNC2
InChIInChI=1S/C23H24F3NO5S.C12H15NO.C2HF3O2/c1-14(23(24,25)26)32-21-8-7-19(33(2,29)30)10-20(21)22(28)27-11-16-5-6-18(9-17(16)12-27)31-13-15-3-4-15;1-2-9(1)8-14-12-4-3-10-6-13-7-11(10)5-12;3-2(4,5)1(6)7/h5-10,14-15H,3-4,11-13H2,1-2H3;3-5,9,13H,1-2,6-8H2;(H,6,7)/t14-;;/m0../s1
InChIKeyLPMJCILRMRWLLM-UTLKBRERSA-N
MW786.79 g/mol
LogP7.08
Rot. Bonds10

About 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid

5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 159418688) has the molecular formula C37H40F6N2O8S and a molecular weight of 786.79 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
PubChem CID159418688
Molecular FormulaC37H40F6N2O8S
Molecular Weight786.79 g/mol
Exact Mass786.24
IUPAC Name5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(OCC3CC3)cc2C1)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2c(cc1OCC1CC1)CNC2
InChIInChI=1S/C23H24F3NO5S.C12H15NO.C2HF3O2/c1-14(23(24,25)26)32-21-8-7-19(33(2,29)30)10-20(21)22(28)27-11-16-5-6-18(9-17(16)12-27)31-13-15-3-4-15;1-2-9(1)8-14-12-4-3-10-6-13-7-11(10)5-12;3-2(4,5)1(6)7/h5-10,14-15H,3-4,11-13H2,1-2H3;3-5,9,13H,1-2,6-8H2;(H,6,7)/t14-;;/m0../s1
InChIKeyLPMJCILRMRWLLM-UTLKBRERSA-N
XLogP7.08
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid (CID 159418688) is 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(OCC3CC3)cc2C1)C(F)(F)F.O=C(O)C(F)(F)F.c1cc2c(cc1OCC1CC1)CNC2.
What is the InChIKey of 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LPMJCILRMRWLLM-UTLKBRERSA-N. The full InChI is InChI=1S/C23H24F3NO5S.C12H15NO.C2HF3O2/c1-14(23(24,25)26)32-21-8-7-19(33(2,29)30)10-20(21)22(28)27-11-16-5-6-18(9-17(16)12-27)31-13-15-3-4-15;1-2-9(1)8-14-12-4-3-10-6-13-7-11(10)5-12;3-2(4,5)1(6)7/h5-10,14-15H,3-4,11-13H2,1-2H3;3-5,9,13H,1-2,6-8H2;(H,6,7)/t14-;;/m0../s1.
What are the key properties of 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?
5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 786.79 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-2,3-dihydro-1H-isoindole;[5-(cyclopropylmethoxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159418688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).