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

C27H33F3N2O2S — CID 66744577

IUPACN-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C27H33F3N2O2S/c28-27(29,30)24-4-1-3-21(13-24)15-26-23(17-32-11-2-12-32)16-22-8-7-19(14-25(22)26)9-10-31-35(33,34)18-20-5-6-20/h1,3-4,7-8,13-14,20,23,26,31H,2,5-6,9-12,15-18H2
InChIKeyQLFGDECAQYTVNZ-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.78
Rot. Bonds10

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

N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66744577) has the molecular formula C27H33F3N2O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID66744577
Molecular FormulaC27H33F3N2O2S
Molecular Weight506.63 g/mol
Exact Mass506.22
IUPAC NameN-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C27H33F3N2O2S/c28-27(29,30)24-4-1-3-21(13-24)15-26-23(17-32-11-2-12-32)16-22-8-7-19(14-25(22)26)9-10-31-35(33,34)18-20-5-6-20/h1,3-4,7-8,13-14,20,23,26,31H,2,5-6,9-12,15-18H2
InChIKeyQLFGDECAQYTVNZ-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide (CID 66744577) is N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is QLFGDECAQYTVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2S/c28-27(29,30)24-4-1-3-21(13-24)15-26-23(17-32-11-2-12-32)16-22-8-7-19(14-25(22)26)9-10-31-35(33,34)18-20-5-6-20/h1,3-4,7-8,13-14,20,23,26,31H,2,5-6,9-12,15-18H2.
What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66744577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).