3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C22H21F3N2O4 — CID 44540283

IUPAC3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)31-15-9-7-14(8-10-15)12-26-20(28)19-17-5-1-2-6-18(17)21(29)27(19)13-16-4-3-11-30-16/h1-2,5-10,16,19H,3-4,11-13H2,(H,26,28)/t16-,19?/m0/s1
InChIKeyADTJNFNFTUUFIJ-UCFFOFKASA-N
MW434.41 g/mol
LogP3.58
Rot. Bonds6

About 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44540283) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44540283
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C22H21F3N2O4/c23-22(24,25)31-15-9-7-14(8-10-15)12-26-20(28)19-17-5-1-2-6-18(17)21(29)27(19)13-16-4-3-11-30-16/h1-2,5-10,16,19H,3-4,11-13H2,(H,26,28)/t16-,19?/m0/s1
InChIKeyADTJNFNFTUUFIJ-UCFFOFKASA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44540283) is 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is ADTJNFNFTUUFIJ-UCFFOFKASA-N. The full InChI is InChI=1S/C22H21F3N2O4/c23-22(24,25)31-15-9-7-14(8-10-15)12-26-20(28)19-17-5-1-2-6-18(17)21(29)27(19)13-16-4-3-11-30-16/h1-2,5-10,16,19H,3-4,11-13H2,(H,26,28)/t16-,19?/m0/s1.
What are the key properties of 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 434.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[[(2S)-oxolan-2-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44540283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).