N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide

C25H27F5N2O2S — CID 169304900

IUPACN-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
SMILES[2H]C(NS(=O)(=O)C1CC1)(c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)ccc12)C(F)F
InChIInChI=1S/C25H27F5N2O2S/c1-24(2,3)14-32-13-19(22(23(26)27)31-35(33,34)16-9-10-16)18-11-8-15(12-21(18)32)17-6-4-5-7-20(17)25(28,29)30/h4-8,11-13,16,22-23,31H,9-10,14H2,1-3H3/i22D
InChIKeyIUCUHYPDPPEZEP-JDANMYFYSA-N
MW515.57 g/mol
LogP6.76
Rot. Bonds7

About N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide

N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide (PubChem CID 169304900) has the molecular formula C25H27F5N2O2S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
PubChem CID169304900
Molecular FormulaC25H27F5N2O2S
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC NameN-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
SMILES[2H]C(NS(=O)(=O)C1CC1)(c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)ccc12)C(F)F
InChIInChI=1S/C25H27F5N2O2S/c1-24(2,3)14-32-13-19(22(23(26)27)31-35(33,34)16-9-10-16)18-11-8-15(12-21(18)32)17-6-4-5-7-20(17)25(28,29)30/h4-8,11-13,16,22-23,31H,9-10,14H2,1-3H3/i22D
InChIKeyIUCUHYPDPPEZEP-JDANMYFYSA-N
XLogP6.76
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?
The IUPAC name of N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide (CID 169304900) is N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide is [2H]C(NS(=O)(=O)C1CC1)(c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)ccc12)C(F)F.
What is the InChIKey of N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?
The InChIKey is IUCUHYPDPPEZEP-JDANMYFYSA-N. The full InChI is InChI=1S/C25H27F5N2O2S/c1-24(2,3)14-32-13-19(22(23(26)27)31-35(33,34)16-9-10-16)18-11-8-15(12-21(18)32)17-6-4-5-7-20(17)25(28,29)30/h4-8,11-13,16,22-23,31H,9-10,14H2,1-3H3/i22D.
What are the key properties of N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide has a molecular weight of 515.57 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 169304900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).