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

C28H22F3N3O2S — CID 162577423

IUPACN-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CC(NS(=O)c1cccnc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22F3N3O2S/c29-28(30,31)21-10-7-18(8-11-21)25-5-1-2-6-26(25)27(35)33-22-12-9-19-14-23(16-20(19)15-22)34-37(36)24-4-3-13-32-17-24/h1-13,15,17,23,34H,14,16H2,(H,33,35)
InChIKeyYBPPICRHQVOCBI-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.80
Rot. Bonds6

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

N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 162577423) has the molecular formula C28H22F3N3O2S and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID162577423
Molecular FormulaC28H22F3N3O2S
Molecular Weight521.56 g/mol
Exact Mass521.14
IUPAC NameN-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CC(NS(=O)c1cccnc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22F3N3O2S/c29-28(30,31)21-10-7-18(8-11-21)25-5-1-2-6-26(25)27(35)33-22-12-9-19-14-23(16-20(19)15-22)34-37(36)24-4-3-13-32-17-24/h1-13,15,17,23,34H,14,16H2,(H,33,35)
InChIKeyYBPPICRHQVOCBI-UHFFFAOYSA-N
XLogP5.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(ethylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943858
N-[2-(cyclohexylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002843
N-[2-(propylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943847
N-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943885
methyl 4-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 20772350
2-morpholin-4-ylethyl N-[5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59943748
N-cyclopropyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10140350
N-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 59943949
N-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-phenyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 139919278
5-chloro-N-[2-(methanesulfonamido)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943897
[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
N-(1-acetyl-2,3-dihydro-1H-isoindol-5-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944299

Frequently Asked Questions

What is the IUPAC name of N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 162577423) is N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CC(NS(=O)c1cccnc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YBPPICRHQVOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2S/c29-28(30,31)21-10-7-18(8-11-21)25-5-1-2-6-26(25)27(35)33-22-12-9-19-14-23(16-20(19)15-22)34-37(36)24-4-3-13-32-17-24/h1-13,15,17,23,34H,14,16H2,(H,33,35).
What are the key properties of N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 521.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyridin-3-ylsulfinylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162577423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).