3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid

C20H26F4N2O5 — CID 156785898

IUPAC3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26F4N2O5/c1-10(11-5-13(6-11)25-9-16(27)30-19(2,3)4)26-15-8-12(18(28)29)7-14(21)17(15)31-20(22,23)24/h7-8,10-11,13,25-26H,5-6,9H2,1-4H3,(H,28,29)/t10-,11?,13?/m0/s1
InChIKeyCUZUARSTNKEGKT-ZBOXLXRLSA-N
MW450.43 g/mol
LogP3.93
Rot. Bonds8

About 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid

3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid (PubChem CID 156785898) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
PubChem CID156785898
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26F4N2O5/c1-10(11-5-13(6-11)25-9-16(27)30-19(2,3)4)26-15-8-12(18(28)29)7-14(21)17(15)31-20(22,23)24/h7-8,10-11,13,25-26H,5-6,9H2,1-4H3,(H,28,29)/t10-,11?,13?/m0/s1
InChIKeyCUZUARSTNKEGKT-ZBOXLXRLSA-N
XLogP3.93
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid with MolForge

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Related Compounds

3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
CID 156761273
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
tert-butyl 2-(2,3,5-trifluoroanilino)acetate
CID 55138442
tert-butyl 2-[(1-propan-2-ylpyrrolidin-3-yl)amino]acetate
CID 81462946
tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
CID 156785875
tert-butyl 2-[(3-methylcyclopentyl)amino]acetate
CID 58369136
tert-butyl 2-[(4-phenylcyclohexyl)amino]acetate
CID 13312583
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159
tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
CID 103585492

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid (CID 156785898) is 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid is C[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NCC(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The InChIKey is CUZUARSTNKEGKT-ZBOXLXRLSA-N. The full InChI is InChI=1S/C20H26F4N2O5/c1-10(11-5-13(6-11)25-9-16(27)30-19(2,3)4)26-15-8-12(18(28)29)7-14(21)17(15)31-20(22,23)24/h7-8,10-11,13,25-26H,5-6,9H2,1-4H3,(H,28,29)/t10-,11?,13?/m0/s1.
What are the key properties of 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid has a molecular weight of 450.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 156785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).