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

C37H29F3N2O3 — CID 139944314

IUPACN-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cc1ccc(OCc3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H29F3N2O3/c38-37(39,40)30-15-12-27(13-16-30)33-8-4-5-9-34(33)36(44)41-31-17-14-28-22-42(23-29(28)21-31)35(43)20-25-10-18-32(19-11-25)45-24-26-6-2-1-3-7-26/h1-19,21H,20,22-24H2,(H,41,44)
InChIKeyTZVXYCIXTLLNAT-UHFFFAOYSA-N
MW606.64 g/mol
LogP8.29
Rot. Bonds8

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

N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139944314) has the molecular formula C37H29F3N2O3 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139944314
Molecular FormulaC37H29F3N2O3
Molecular Weight606.64 g/mol
Exact Mass606.21
IUPAC NameN-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cc1ccc(OCc3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H29F3N2O3/c38-37(39,40)30-15-12-27(13-16-30)33-8-4-5-9-34(33)36(44)41-31-17-14-28-22-42(23-29(28)21-31)35(43)20-25-10-18-32(19-11-25)45-24-26-6-2-1-3-7-26/h1-19,21H,20,22-24H2,(H,41,44)
InChIKeyTZVXYCIXTLLNAT-UHFFFAOYSA-N
XLogP8.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4''-(trifluoromethyl)biphenyl-2-carboxamide
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3-[[(2S)-2-[(4-benzoylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]benzamide
CID 164613509
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139944314) is N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)Cc1ccc(OCc3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is TZVXYCIXTLLNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N2O3/c38-37(39,40)30-15-12-27(13-16-30)33-8-4-5-9-34(33)36(44)41-31-17-14-28-22-42(23-29(28)21-31)35(43)20-25-10-18-32(19-11-25)45-24-26-6-2-1-3-7-26/h1-19,21H,20,22-24H2,(H,41,44).
What are the key properties of N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 606.64 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-phenylmethoxyphenyl)acetyl]-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139944314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).