7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C22H16ClF3N2O2 — CID 174526541

IUPAC7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16ClF3N2O2/c23-19-9-16(15-2-1-7-27-10-15)8-17-12-28(20(13-29)21(17)19)11-14-3-5-18(6-4-14)30-22(24,25)26/h1-10,13,20H,11-12H2
InChIKeyAZOGRIWGQVLJKQ-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.56
Rot. Bonds5

About 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526541) has the molecular formula C22H16ClF3N2O2 and a molecular weight of 432.83 g/mol. Its IUPAC name is 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526541
Molecular FormulaC22H16ClF3N2O2
Molecular Weight432.83 g/mol
Exact Mass432.09
IUPAC Name7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16ClF3N2O2/c23-19-9-16(15-2-1-7-27-10-15)8-17-12-28(20(13-29)21(17)19)11-14-3-5-18(6-4-14)30-22(24,25)26/h1-10,13,20H,11-12H2
InChIKeyAZOGRIWGQVLJKQ-UHFFFAOYSA-N
XLogP5.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526614
7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539886
7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174560848
2-(2-methoxyethyl)-7-methyl-5-pyridin-3-yl-1,3-dihydroisoindole-1-carbaldehyde
CID 174579254
5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
CID 26138380
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11626369
(2-pyridin-3-yl-3H-benzimidazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 134346217
(1R)-2-(5-pyridin-3-ylpyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 124588606
1-(pyridin-3-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506679
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
2,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 64978933

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526541) is 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(-c3cccnc3)cc2CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is AZOGRIWGQVLJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O2/c23-19-9-16(15-2-1-7-27-10-15)8-17-12-28(20(13-29)21(17)19)11-14-3-5-18(6-4-14)30-22(24,25)26/h1-10,13,20H,11-12H2.
What are the key properties of 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 432.83 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-pyridin-3-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).