N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

C26H26F6N2O2S — CID 166911190

IUPACN-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
SMILESCC1(Cn2cc([C@H](NS(=O)(=O)C3CCC3)C(F)(F)F)c3ccc(-c4ccccc4C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H26F6N2O2S/c1-24(11-12-24)15-34-14-20(23(26(30,31)32)33-37(35,36)17-5-4-6-17)19-10-9-16(13-22(19)34)18-7-2-3-8-21(18)25(27,28)29/h2-3,7-10,13-14,17,23,33H,4-6,11-12,15H2,1H3/t23-/m0/s1
InChIKeyNZMYJOSDSAJRGB-QHCPKHFHSA-N
MW544.56 g/mol
LogP7.20
Rot. Bonds7

About N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (PubChem CID 166911190) has the molecular formula C26H26F6N2O2S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
PubChem CID166911190
Molecular FormulaC26H26F6N2O2S
Molecular Weight544.56 g/mol
Exact Mass544.16
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
SMILESCC1(Cn2cc([C@H](NS(=O)(=O)C3CCC3)C(F)(F)F)c3ccc(-c4ccccc4C(F)(F)F)cc32)CC1
InChIInChI=1S/C26H26F6N2O2S/c1-24(11-12-24)15-34-14-20(23(26(30,31)32)33-37(35,36)17-5-4-6-17)19-10-9-16(13-22(19)34)18-7-2-3-8-21(18)25(27,28)29/h2-3,7-10,13-14,17,23,33H,4-6,11-12,15H2,1H3/t23-/m0/s1
InChIKeyNZMYJOSDSAJRGB-QHCPKHFHSA-N
XLogP7.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (CID 166911190) is N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is CC1(Cn2cc([C@H](NS(=O)(=O)C3CCC3)C(F)(F)F)c3ccc(-c4ccccc4C(F)(F)F)cc32)CC1.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The InChIKey is NZMYJOSDSAJRGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F6N2O2S/c1-24(11-12-24)15-34-14-20(23(26(30,31)32)33-37(35,36)17-5-4-6-17)19-10-9-16(13-22(19)34)18-7-2-3-8-21(18)25(27,28)29/h2-3,7-10,13-14,17,23,33H,4-6,11-12,15H2,1H3/t23-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 544.56 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 166911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).