3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C34H27F3N4O3 — CID 139944316

IUPAC3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CNC2C(=O)Cn1cccn1)c1cccc(OCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H27F3N4O3/c35-34(36,37)25-12-10-23(11-13-25)31-28(8-4-9-30(31)44-21-22-6-2-1-3-7-22)33(43)40-26-14-15-27-24(18-26)19-38-32(27)29(42)20-41-17-5-16-39-41/h1-18,32,38H,19-21H2,(H,40,43)
InChIKeyLPDWEDGKNDWOBZ-UHFFFAOYSA-N
MW596.61 g/mol
LogP6.81
Rot. Bonds9

About 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139944316) has the molecular formula C34H27F3N4O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139944316
Molecular FormulaC34H27F3N4O3
Molecular Weight596.61 g/mol
Exact Mass596.20
IUPAC Name3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CNC2C(=O)Cn1cccn1)c1cccc(OCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H27F3N4O3/c35-34(36,37)25-12-10-23(11-13-25)31-28(8-4-9-30(31)44-21-22-6-2-1-3-7-22)33(43)40-26-14-15-27-24(18-26)19-38-32(27)29(42)20-41-17-5-16-39-41/h1-18,32,38H,19-21H2,(H,40,43)
InChIKeyLPDWEDGKNDWOBZ-UHFFFAOYSA-N
XLogP6.81
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-4-pyrazol-1-yl-benzamide
CID 57385933
(2S)-N-[2-[2-(2-methylpyrazol-3-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 69368903
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 69368941
N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69369225
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69369407
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69369655
N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]-2-(trifluoromethyl)benzamide
CID 69369781
N-[4-(2-pyrazol-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69851767
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(1-methylpyrazol-3-yl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 71489087
7-[4-amino-2-(difluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377069
7-[4-amino-2-(trifluoromethyl)phenoxy]-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377126
3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118960015

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139944316) is 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CNC2C(=O)Cn1cccn1)c1cccc(OCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LPDWEDGKNDWOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O3/c35-34(36,37)25-12-10-23(11-13-25)31-28(8-4-9-30(31)44-21-22-6-2-1-3-7-22)33(43)40-26-14-15-27-24(18-26)19-38-32(27)29(42)20-41-17-5-16-39-41/h1-18,32,38H,19-21H2,(H,40,43).
What are the key properties of 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 596.61 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).