3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide

C31H28F3N3O3S — CID 23388744

IUPAC3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccnc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C31H28F3N3O3S/c32-31(33,34)25-9-4-10-27(18-25)41(39,40)36-29-15-13-24-12-14-26(19-28(24)29)37(21-23-8-5-17-35-20-23)30(38)16-11-22-6-2-1-3-7-22/h1-10,12,14,17-20,29,36H,11,13,15-16,21H2
InChIKeyLRSSJKLZLUWAIO-UHFFFAOYSA-N
MW579.64 g/mol
LogP6.23
Rot. Bonds9

About 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide

3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide (PubChem CID 23388744) has the molecular formula C31H28F3N3O3S and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide
PubChem CID23388744
Molecular FormulaC31H28F3N3O3S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC Name3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccnc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C31H28F3N3O3S/c32-31(33,34)25-9-4-10-27(18-25)41(39,40)36-29-15-13-24-12-14-26(19-28(24)29)37(21-23-8-5-17-35-20-23)30(38)16-11-22-6-2-1-3-7-22/h1-10,12,14,17-20,29,36H,11,13,15-16,21H2
InChIKeyLRSSJKLZLUWAIO-UHFFFAOYSA-N
XLogP6.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide?
The IUPAC name of 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide (CID 23388744) is 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide.
What is the SMILES notation for 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide?
The canonical SMILES for 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide is O=C(CCc1ccccc1)N(Cc1cccnc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide?
The InChIKey is LRSSJKLZLUWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3S/c32-31(33,34)25-9-4-10-27(18-25)41(39,40)36-29-15-13-24-12-14-26(19-28(24)29)37(21-23-8-5-17-35-20-23)30(38)16-11-22-6-2-1-3-7-22/h1-10,12,14,17-20,29,36H,11,13,15-16,21H2.
What are the key properties of 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide?
3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide has a molecular weight of 579.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(pyridin-3-ylmethyl)-N-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanamide is sourced from PubChem (CID 23388744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).