5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine

C22H20F3N3O — CID 69367914

IUPAC5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine
SMILESCc1cc(-c2ccc(N)nc2)cc2c1CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C22H20F3N3O/c1-14-8-17(16-4-7-21(26)27-10-16)9-18-12-28(13-20(14)18)11-15-2-5-19(6-3-15)29-22(23,24)25/h2-10H,11-13H2,1H3,(H2,26,27)
InChIKeySKYRKMJWUPTCHA-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.05
Rot. Bonds4

About 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine

5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine (PubChem CID 69367914) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine
PubChem CID69367914
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine
SMILESCc1cc(-c2ccc(N)nc2)cc2c1CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C22H20F3N3O/c1-14-8-17(16-4-7-21(26)27-10-16)9-18-12-28(13-20(14)18)11-15-2-5-19(6-3-15)29-22(23,24)25/h2-10H,11-13H2,1H3,(H2,26,27)
InChIKeySKYRKMJWUPTCHA-UHFFFAOYSA-N
XLogP5.05
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine?
The IUPAC name of 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine (CID 69367914) is 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine.
What is the SMILES notation for 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine?
The canonical SMILES for 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine is Cc1cc(-c2ccc(N)nc2)cc2c1CN(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine?
The InChIKey is SKYRKMJWUPTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14-8-17(16-4-7-21(26)27-10-16)9-18-12-28(13-20(14)18)11-15-2-5-19(6-3-15)29-22(23,24)25/h2-10H,11-13H2,1H3,(H2,26,27).
What are the key properties of 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine?
5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine has a molecular weight of 399.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine is sourced from PubChem (CID 69367914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).