1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

C26H31F4NO3S — CID 147277558

IUPAC1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCCCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F4NO3S/c1-2-4-19-13-20-14-24(27)25(34-10-9-31-35(32,33)16-17-7-8-17)15-23(20)22(19)12-18-5-3-6-21(11-18)26(28,29)30/h3,5-6,11,14-15,17,19,22,31H,2,4,7-10,12-13,16H2,1H3
InChIKeyCRQUIQAJZKWRPI-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.85
Rot. Bonds11

About 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (PubChem CID 147277558) has the molecular formula C26H31F4NO3S and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
PubChem CID147277558
Molecular FormulaC26H31F4NO3S
Molecular Weight513.60 g/mol
Exact Mass513.20
IUPAC Name1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCCCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F4NO3S/c1-2-4-19-13-20-14-24(27)25(34-10-9-31-35(32,33)16-17-7-8-17)15-23(20)22(19)12-18-5-3-6-21(11-18)26(28,29)30/h3,5-6,11,14-15,17,19,22,31H,2,4,7-10,12-13,16H2,1H3
InChIKeyCRQUIQAJZKWRPI-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (CID 147277558) is 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is CCCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The InChIKey is CRQUIQAJZKWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4NO3S/c1-2-4-19-13-20-14-24(27)25(34-10-9-31-35(32,33)16-17-7-8-17)15-23(20)22(19)12-18-5-3-6-21(11-18)26(28,29)30/h3,5-6,11,14-15,17,19,22,31H,2,4,7-10,12-13,16H2,1H3.
What are the key properties of 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 513.60 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 147277558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).