N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide

C22H24BrF3N2O — CID 11225166

IUPACN-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H24BrF3N2O/c1-21(2,3)12-20(29)27-18-10-15-8-9-28(19(15)11-17(18)23)13-14-4-6-16(7-5-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeyZAXBJTRAIGCMSW-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.41
Rot. Bonds4

About N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide

N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (PubChem CID 11225166) has the molecular formula C22H24BrF3N2O and a molecular weight of 469.35 g/mol. Its IUPAC name is N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
PubChem CID11225166
Molecular FormulaC22H24BrF3N2O
Molecular Weight469.35 g/mol
Exact Mass468.10
IUPAC NameN-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H24BrF3N2O/c1-21(2,3)12-20(29)27-18-10-15-8-9-28(19(15)11-17(18)23)13-14-4-6-16(7-5-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29)
InChIKeyZAXBJTRAIGCMSW-UHFFFAOYSA-N
XLogP6.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide (CID 11225166) is N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc2c(cc1Br)N(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is ZAXBJTRAIGCMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N2O/c1-21(2,3)12-20(29)27-18-10-15-8-9-28(19(15)11-17(18)23)13-14-4-6-16(7-5-14)22(24,25)26/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,29).
What are the key properties of N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide?
N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 469.35 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).