1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C22H25F3N4O — CID 164736110

IUPAC1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCN1CCN(c2ccc([C@H](C3NCc4cc(C(N)=O)ccc43)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N4O/c1-28-8-10-29(11-9-28)17-5-2-14(3-6-17)19(22(23,24)25)20-18-7-4-15(21(26)30)12-16(18)13-27-20/h2-7,12,19-20,27H,8-11,13H2,1H3,(H2,26,30)/t19-,20?/m1/s1
InChIKeyVMVVJNGUGKXORC-FIWHBWSRSA-N
MW418.46 g/mol
LogP3.03
Rot. Bonds4

About 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 164736110) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID164736110
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCN1CCN(c2ccc([C@H](C3NCc4cc(C(N)=O)ccc43)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N4O/c1-28-8-10-29(11-9-28)17-5-2-14(3-6-17)19(22(23,24)25)20-18-7-4-15(21(26)30)12-16(18)13-27-20/h2-7,12,19-20,27H,8-11,13H2,1H3,(H2,26,30)/t19-,20?/m1/s1
InChIKeyVMVVJNGUGKXORC-FIWHBWSRSA-N
XLogP3.03
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736147
1-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736193
1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736174
1-[(1R)-2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736210
1-[(1R)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736235
4-amino-3-(4-methylpiperazin-1-yl)benzamide
CID 55189987
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
4-[2-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 175822642
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
2-amino-2-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]butan-1-one
CID 146187047
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 164736110) is 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is CN1CCN(c2ccc([C@H](C3NCc4cc(C(N)=O)ccc43)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is VMVVJNGUGKXORC-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-28-8-10-29(11-9-28)17-5-2-14(3-6-17)19(22(23,24)25)20-18-7-4-15(21(26)30)12-16(18)13-27-20/h2-7,12,19-20,27H,8-11,13H2,1H3,(H2,26,30)/t19-,20?/m1/s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 164736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).