5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C27H25F3N2O2 — CID 67253093

IUPAC5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(C(N)C2Cc3ccccc3C2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F3N2O2/c1-16-10-20(25(31)21-11-18-4-2-3-5-19(18)12-21)13-22-15-32(26(33)24(16)22)14-17-6-8-23(9-7-17)34-27(28,29)30/h2-10,13,21,25H,11-12,14-15,31H2,1H3
InChIKeyZRGZNBCBPPKYOT-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.46
Rot. Bonds5

About 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67253093) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67253093
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(C(N)C2Cc3ccccc3C2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C27H25F3N2O2/c1-16-10-20(25(31)21-11-18-4-2-3-5-19(18)12-21)13-22-15-32(26(33)24(16)22)14-17-6-8-23(9-7-17)34-27(28,29)30/h2-10,13,21,25H,11-12,14-15,31H2,1H3
InChIKeyZRGZNBCBPPKYOT-UHFFFAOYSA-N
XLogP5.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 67253093) is 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(C(N)C2Cc3ccccc3C2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is ZRGZNBCBPPKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-16-10-20(25(31)21-11-18-4-2-3-5-19(18)12-21)13-22-15-32(26(33)24(16)22)14-17-6-8-23(9-7-17)34-27(28,29)30/h2-10,13,21,25H,11-12,14-15,31H2,1H3.
What are the key properties of 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 466.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(2,3-dihydro-1H-inden-2-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67253093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).