N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide

C25H28F4N2O2S — CID 56837033

IUPACN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O2S/c26-23-12-18-13-24(31-7-2-8-31)22(10-17-3-1-4-20(9-17)25(27,28)29)21(18)11-19(23)14-30-34(32,33)15-16-5-6-16/h1,3-4,9,11-12,16,22,24,30H,2,5-8,10,13-15H2
InChIKeyGZUXNPWAQTZGHT-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.63
Rot. Bonds8

About N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide

N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56837033) has the molecular formula C25H28F4N2O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
PubChem CID56837033
Molecular FormulaC25H28F4N2O2S
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC NameN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F4N2O2S/c26-23-12-18-13-24(31-7-2-8-31)22(10-17-3-1-4-20(9-17)25(27,28)29)21(18)11-19(23)14-30-34(32,33)15-16-5-6-16/h1,3-4,9,11-12,16,22,24,30H,2,5-8,10,13-15H2
InChIKeyGZUXNPWAQTZGHT-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (CID 56837033) is N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is GZUXNPWAQTZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O2S/c26-23-12-18-13-24(31-7-2-8-31)22(10-17-3-1-4-20(9-17)25(27,28)29)21(18)11-19(23)14-30-34(32,33)15-16-5-6-16/h1,3-4,9,11-12,16,22,24,30H,2,5-8,10,13-15H2.
What are the key properties of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 496.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56837033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).