N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide

C26H21F6NOS2 — CID 123632016

IUPACN-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide
SMILESO=C(CC(Sc1cccc(C(F)(F)F)c1)Sc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H21F6NOS2/c27-25(28,29)18-6-2-8-21(13-18)35-24(36-22-9-3-7-19(14-22)26(30,31)32)15-23(34)33-20-11-10-16-4-1-5-17(16)12-20/h2-3,6-14,24H,1,4-5,15H2,(H,33,34)
InChIKeyHAGZENGLJLUVGI-UHFFFAOYSA-N
MW541.58 g/mol
LogP8.45
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide

N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide (PubChem CID 123632016) has the molecular formula C26H21F6NOS2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide
PubChem CID123632016
Molecular FormulaC26H21F6NOS2
Molecular Weight541.58 g/mol
Exact Mass541.10
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide
SMILESO=C(CC(Sc1cccc(C(F)(F)F)c1)Sc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H21F6NOS2/c27-25(28,29)18-6-2-8-21(13-18)35-24(36-22-9-3-7-19(14-22)26(30,31)32)15-23(34)33-20-11-10-16-4-1-5-17(16)12-20/h2-3,6-14,24H,1,4-5,15H2,(H,33,34)
InChIKeyHAGZENGLJLUVGI-UHFFFAOYSA-N
XLogP8.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis(phenylsulfanyl)propanamide
CID 123563159
N-(2,3-dihydro-1H-inden-5-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588213
3-amino-N-(2,3-dihydro-1H-inden-5-yl)butanamide;hydrochloride
CID 119678186
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybutanamide;hydrochloride
CID 120586674
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
N-(4-acetamidophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484943
(2S)-N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7484755
2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 7466905
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060779
(2R)-4-(2,3-dihydro-1H-inden-5-ylamino)-2-(4-fluorophenyl)-4-oxobutanoic acid
CID 32502808
(3Z)-3-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxyiminopropanamide
CID 43156060
2-(2,6-dichlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 3380579

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide (CID 123632016) is N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide is O=C(CC(Sc1cccc(C(F)(F)F)c1)Sc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide?
The InChIKey is HAGZENGLJLUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NOS2/c27-25(28,29)18-6-2-8-21(13-18)35-24(36-22-9-3-7-19(14-22)26(30,31)32)15-23(34)33-20-11-10-16-4-1-5-17(16)12-20/h2-3,6-14,24H,1,4-5,15H2,(H,33,34).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide?
N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide has a molecular weight of 541.58 g/mol, XLogP of 8.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-3,3-bis[[3-(trifluoromethyl)phenyl]sulfanyl]propanamide is sourced from PubChem (CID 123632016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).