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

C27H33F3N2O2S — CID 66744305

IUPACN-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C27H33F3N2O2S/c28-27(29,30)23-5-1-4-20(14-23)16-26-22(18-32-12-3-13-32)17-21-9-8-19(15-25(21)26)10-11-31-35(33,34)24-6-2-7-24/h1,4-5,8-9,14-15,22,24,26,31H,2-3,6-7,10-13,16-18H2
InChIKeyKKZFMYGCELJXRJ-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.92
Rot. Bonds9

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

N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (PubChem CID 66744305) 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]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
PubChem CID66744305
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]cyclobutanesulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C27H33F3N2O2S/c28-27(29,30)23-5-1-4-20(14-23)16-26-22(18-32-12-3-13-32)17-21-9-8-19(15-25(21)26)10-11-31-35(33,34)24-6-2-7-24/h1,4-5,8-9,14-15,22,24,26,31H,2-3,6-7,10-13,16-18H2
InChIKeyKKZFMYGCELJXRJ-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.92
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]cyclobutanesulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (CID 66744305) is N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide.
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]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?
The InChIKey is KKZFMYGCELJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2S/c28-27(29,30)23-5-1-4-20(14-23)16-26-22(18-32-12-3-13-32)17-21-9-8-19(15-25(21)26)10-11-31-35(33,34)24-6-2-7-24/h1,4-5,8-9,14-15,22,24,26,31H,2-3,6-7,10-13,16-18H2.
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]cyclobutanesulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.92, 9 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]cyclobutanesulfonamide is sourced from PubChem (CID 66744305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).