3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H26F3N3O — CID 24797980

IUPAC3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccncc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O/c1-19-3-2-4-27(28(19)21-5-8-24(9-6-21)30(31,32)33)29(37)36-25-10-7-22-15-26(17-23(22)16-25)35-18-20-11-13-34-14-12-20/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1
InChIKeyCMBJQLGVMBRAFD-SANMLTNESA-N
MW501.55 g/mol
LogP6.59
Rot. Bonds6

About 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 24797980) has the molecular formula C30H26F3N3O and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID24797980
Molecular FormulaC30H26F3N3O
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC Name3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccncc2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O/c1-19-3-2-4-27(28(19)21-5-8-24(9-6-21)30(31,32)33)29(37)36-25-10-7-22-15-26(17-23(22)16-25)35-18-20-11-13-34-14-12-20/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1
InChIKeyCMBJQLGVMBRAFD-SANMLTNESA-N
XLogP6.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 24797980) is 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccncc2)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CMBJQLGVMBRAFD-SANMLTNESA-N. The full InChI is InChI=1S/C30H26F3N3O/c1-19-3-2-4-27(28(19)21-5-8-24(9-6-21)30(31,32)33)29(37)36-25-10-7-22-15-26(17-23(22)16-25)35-18-20-11-13-34-14-12-20/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 501.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-2-(pyridin-4-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24797980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).