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

C26H30F4N2O2S — CID 56656174

IUPACN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C26H30F4N2O2S/c27-25-14-18-12-20(16-32-8-3-9-32)23(11-17-4-1-5-21(10-17)26(28,29)30)24(18)13-19(25)15-31-35(33,34)22-6-2-7-22/h1,4-5,10,13-14,20,22-23,31H,2-3,6-9,11-12,15-16H2
InChIKeyIMHYOCPAYCKSOS-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.02
Rot. Bonds8

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

N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (PubChem CID 56656174) has the molecular formula C26H30F4N2O2S and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
PubChem CID56656174
Molecular FormulaC26H30F4N2O2S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C26H30F4N2O2S/c27-25-14-18-12-20(16-32-8-3-9-32)23(11-17-4-1-5-21(10-17)26(28,29)30)24(18)13-19(25)15-31-35(33,34)22-6-2-7-22/h1,4-5,10,13-14,20,22-23,31H,2-3,6-9,11-12,15-16H2
InChIKeyIMHYOCPAYCKSOS-UHFFFAOYSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.02
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-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (CID 56656174) is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is O=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The InChIKey is IMHYOCPAYCKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O2S/c27-25-14-18-12-20(16-32-8-3-9-32)23(11-17-4-1-5-21(10-17)26(28,29)30)24(18)13-19(25)15-31-35(33,34)22-6-2-7-22/h1,4-5,10,13-14,20,22-23,31H,2-3,6-9,11-12,15-16H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 5.02, 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-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).