N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide

C24H29F3N2O — CID 25000468

IUPACN-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCC2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O/c1-14-12-19-18(15(2)22(14)29-21(30)13-23(3,4)5)10-11-20(19)28-17-8-6-16(7-9-17)24(25,26)27/h6-9,12,20,28H,10-11,13H2,1-5H3,(H,29,30)
InChIKeyNKUDJNWBVWKDOC-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.80
Rot. Bonds4

About N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide

N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide (PubChem CID 25000468) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide
PubChem CID25000468
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC NameN-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCC2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O/c1-14-12-19-18(15(2)22(14)29-21(30)13-23(3,4)5)10-11-20(19)28-17-8-6-16(7-9-17)24(25,26)27/h6-9,12,20,28H,10-11,13H2,1-5H3,(H,29,30)
InChIKeyNKUDJNWBVWKDOC-UHFFFAOYSA-N
XLogP6.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide (CID 25000468) is N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide is Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCC2Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide?
The InChIKey is NKUDJNWBVWKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-14-12-19-18(15(2)22(14)29-21(30)13-23(3,4)5)10-11-20(19)28-17-8-6-16(7-9-17)24(25,26)27/h6-9,12,20,28H,10-11,13H2,1-5H3,(H,29,30).
What are the key properties of N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide?
N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide has a molecular weight of 418.50 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethyl-1-[4-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 25000468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).