N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

C25H26F6N2O2S — CID 169304496

IUPACN-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2cc(F)c(-c3ccc(F)cc3CF)cc21
InChIInChI=1S/C25H26F6N2O2S/c1-24(2,3)13-33-12-20(23(25(29,30)31)32-36(34,35)16-5-6-16)19-9-21(28)18(10-22(19)33)17-7-4-15(27)8-14(17)11-26/h4,7-10,12,16,23,32H,5-6,11,13H2,1-3H3/t23-/m0/s1
InChIKeyZRAVIMVLQKJBLM-QHCPKHFHSA-N
MW532.55 g/mol
LogP6.79
Rot. Bonds7

About N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (PubChem CID 169304496) has the molecular formula C25H26F6N2O2S and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
PubChem CID169304496
Molecular FormulaC25H26F6N2O2S
Molecular Weight532.55 g/mol
Exact Mass532.16
IUPAC NameN-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2cc(F)c(-c3ccc(F)cc3CF)cc21
InChIInChI=1S/C25H26F6N2O2S/c1-24(2,3)13-33-12-20(23(25(29,30)31)32-36(34,35)16-5-6-16)19-9-21(28)18(10-22(19)33)17-7-4-15(27)8-14(17)11-26/h4,7-10,12,16,23,32H,5-6,11,13H2,1-3H3/t23-/m0/s1
InChIKeyZRAVIMVLQKJBLM-QHCPKHFHSA-N
XLogP6.79
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (CID 169304496) is N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2cc(F)c(-c3ccc(F)cc3CF)cc21.
What is the InChIKey of N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The InChIKey is ZRAVIMVLQKJBLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F6N2O2S/c1-24(2,3)13-33-12-20(23(25(29,30)31)32-36(34,35)16-5-6-16)19-9-21(28)18(10-22(19)33)17-7-4-15(27)8-14(17)11-26/h4,7-10,12,16,23,32H,5-6,11,13H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide has a molecular weight of 532.55 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[4-fluoro-2-(fluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 169304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).