N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H25F3N2O — CID 139944375

IUPACN-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N2O/c31-30(32,33)25-13-10-22(11-14-25)27-8-4-5-9-28(27)29(36)34-26-15-12-23-19-35(20-24(23)18-26)17-16-21-6-2-1-3-7-21/h1-15,18H,16-17,19-20H2,(H,34,36)
InChIKeyBAHZBKOJJVOSPB-UHFFFAOYSA-N
MW486.54 g/mol
LogP7.18
Rot. Bonds6

About N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139944375) has the molecular formula C30H25F3N2O and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139944375
Molecular FormulaC30H25F3N2O
Molecular Weight486.54 g/mol
Exact Mass486.19
IUPAC NameN-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H25F3N2O/c31-30(32,33)25-13-10-22(11-14-25)27-8-4-5-9-28(27)29(36)34-26-15-12-23-19-35(20-24(23)18-26)17-16-21-6-2-1-3-7-21/h1-15,18H,16-17,19-20H2,(H,34,36)
InChIKeyBAHZBKOJJVOSPB-UHFFFAOYSA-N
XLogP7.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 171930822
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54233516
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
N-[2-(ethylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943858
2-morpholin-4-ylethyl N-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59943748

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139944375) is N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BAHZBKOJJVOSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O/c31-30(32,33)25-13-10-22(11-14-25)27-8-4-5-9-28(27)29(36)34-26-15-12-23-19-35(20-24(23)18-26)17-16-21-6-2-1-3-7-21/h1-15,18H,16-17,19-20H2,(H,34,36).
What are the key properties of N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 486.54 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139944375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).