1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C21H22F3N3O2 — CID 164736147

IUPAC1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c22-21(23,24)18(13-1-4-16(5-2-13)27-7-9-29-10-8-27)19-17-6-3-14(20(25)28)11-15(17)12-26-19/h1-6,11,18-19,26H,7-10,12H2,(H2,25,28)/t18-,19?/m1/s1
InChIKeySNZOTCUYZATLSC-MRTLOADZSA-N
MW405.42 g/mol
LogP3.11
Rot. Bonds4

About 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 164736147) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID164736147
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O2/c22-21(23,24)18(13-1-4-16(5-2-13)27-7-9-29-10-8-27)19-17-6-3-14(20(25)28)11-15(17)12-26-19/h1-6,11,18-19,26H,7-10,12H2,(H2,25,28)/t18-,19?/m1/s1
InChIKeySNZOTCUYZATLSC-MRTLOADZSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.11
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-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736110
1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736174
1-[(1R)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736235
1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 140713983
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
4-morpholin-4-ylbenzenecarbothioamide
CID 2795360
3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
4-[4-(1-fluoroethenyl)phenyl]morpholine
CID 125492138
3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 154784421
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 164736147) is 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is NC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(N2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is SNZOTCUYZATLSC-MRTLOADZSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c22-21(23,24)18(13-1-4-16(5-2-13)27-7-9-29-10-8-27)19-17-6-3-14(20(25)28)11-15(17)12-26-19/h1-6,11,18-19,26H,7-10,12H2,(H2,25,28)/t18-,19?/m1/s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
1-[(1R)-2,2,2-trifluoro-1-(4-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.11, 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-morpholin-4-ylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 164736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).