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

C22H24F4N2O — CID 11429711

IUPACN-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H24F4N2O/c1-21(2,3)12-20(29)27-16-5-7-19-15(11-16)8-9-28(19)13-14-4-6-17(18(23)10-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeySYJPKVCEZJKYPM-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.78
Rot. Bonds4

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

N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (PubChem CID 11429711) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
PubChem CID11429711
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC NameN-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H24F4N2O/c1-21(2,3)12-20(29)27-16-5-7-19-15(11-16)8-9-28(19)13-14-4-6-17(18(23)10-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeySYJPKVCEZJKYPM-UHFFFAOYSA-N
XLogP5.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.78
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 N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (CID 11429711) is N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is SYJPKVCEZJKYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-21(2,3)12-20(29)27-16-5-7-19-15(11-16)8-9-28(19)13-14-4-6-17(18(23)10-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29).
What are the key properties of N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 408.44 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11429711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).