3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide

C22H25F3N2O — CID 11292219

IUPAC3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O/c1-21(2,3)13-20(28)26-18-8-9-19-16(12-18)10-11-27(19)14-15-4-6-17(7-5-15)22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,28)
InChIKeyLPANCCTYLFDVAL-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.64
Rot. Bonds4

About 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide

3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide (PubChem CID 11292219) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide
PubChem CID11292219
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O/c1-21(2,3)13-20(28)26-18-8-9-19-16(12-18)10-11-27(19)14-15-4-6-17(7-5-15)22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,28)
InChIKeyLPANCCTYLFDVAL-UHFFFAOYSA-N
XLogP5.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide (CID 11292219) is 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide?
The InChIKey is LPANCCTYLFDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-21(2,3)13-20(28)26-18-8-9-19-16(12-18)10-11-27(19)14-15-4-6-17(7-5-15)22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,28).
What are the key properties of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide?
3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide has a molecular weight of 390.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]butanamide is sourced from PubChem (CID 11292219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).