4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C21H22F4N2O3S — CID 69349407

IUPAC4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESO=C(CC(CF)NS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCc2ccccc21
InChIInChI=1S/C21H22F4N2O3S/c22-13-16(27-31(29,30)17-8-4-7-15(11-17)21(23,24)25)12-20(28)26-19-10-3-6-14-5-1-2-9-18(14)19/h1-2,4-5,7-9,11,16,19,27H,3,6,10,12-13H2,(H,26,28)
InChIKeyNHWJJWQXNVKWNO-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.91
Rot. Bonds7

About 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 69349407) has the molecular formula C21H22F4N2O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID69349407
Molecular FormulaC21H22F4N2O3S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC Name4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESO=C(CC(CF)NS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCc2ccccc21
InChIInChI=1S/C21H22F4N2O3S/c22-13-16(27-31(29,30)17-8-4-7-15(11-17)21(23,24)25)12-20(28)26-19-10-3-6-14-5-1-2-9-18(14)19/h1-2,4-5,7-9,11,16,19,27H,3,6,10,12-13H2,(H,26,28)
InChIKeyNHWJJWQXNVKWNO-UHFFFAOYSA-N
XLogP3.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1R)-6-acetyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154098652
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 41144264
(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11548173
(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11635676
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3R)-3-phenyl-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11331054
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105
(3R)-N-[(1R)-6-[3-(2,2-dimethylpropylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792147

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 69349407) is 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is O=C(CC(CF)NS(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCc2ccccc21.
What is the InChIKey of 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is NHWJJWQXNVKWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O3S/c22-13-16(27-31(29,30)17-8-4-7-15(11-17)21(23,24)25)12-20(28)26-19-10-3-6-14-5-1-2-9-18(14)19/h1-2,4-5,7-9,11,16,19,27H,3,6,10,12-13H2,(H,26,28).
What are the key properties of 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 458.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 69349407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).