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

C27H22F3N5O2 — CID 139944324

IUPAC3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)Cn2cccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)20-8-5-17(6-9-20)25-22(3-1-4-23(25)31)26(37)33-21-10-7-18-14-34(15-19(18)13-21)24(36)16-35-12-2-11-32-35/h1-13H,14-16,31H2,(H,33,37)
InChIKeyYWBJTTLPJMUXNQ-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.95
Rot. Bonds5

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

3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139944324) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139944324
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)Cn2cccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)20-8-5-17(6-9-20)25-22(3-1-4-23(25)31)26(37)33-21-10-7-18-14-34(15-19(18)13-21)24(36)16-35-12-2-11-32-35/h1-13H,14-16,31H2,(H,33,37)
InChIKeyYWBJTTLPJMUXNQ-UHFFFAOYSA-N
XLogP4.95
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-[[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 139942951
benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71210543
3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002850
[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide
CID 59943774
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002817
2-(4-aminophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]benzamide
CID 139944348
N-[2-(methanesulfonamidomethyl)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 11027521
N-[2-(2,2-dimethylpropanoylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943718
3-[1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 45215023

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139944324) is 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Nc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)Cn2cccn2)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YWBJTTLPJMUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)20-8-5-17(6-9-20)25-22(3-1-4-23(25)31)26(37)33-21-10-7-18-14-34(15-19(18)13-21)24(36)16-35-12-2-11-32-35/h1-13H,14-16,31H2,(H,33,37).
What are the key properties of 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-pyrazol-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139944324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).