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

C22H23F3N2O — CID 155491025

IUPAC3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H23F3N2O/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/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyUPJZNVXWEWWVLT-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.08
Rot. Bonds4

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

3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide (PubChem CID 155491025) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide
PubChem CID155491025
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H23F3N2O/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/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyUPJZNVXWEWWVLT-UHFFFAOYSA-N
XLogP6.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide (CID 155491025) is 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide is CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide?
The InChIKey is UPJZNVXWEWWVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/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/h4-12H,13-14H2,1-3H3,(H,26,28).
What are the key properties of 3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide?
3,3-dimethyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]butanamide has a molecular weight of 388.43 g/mol, XLogP of 6.08, 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]indol-5-yl]butanamide is sourced from PubChem (CID 155491025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).