3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid

C20H26F4N2O5 — CID 166745598

IUPAC3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
SMILESCC(Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26F4N2O5/c1-11(12-5-7-26(8-6-12)18(29)31-19(2,3)4)25-15-10-13(17(27)28)9-14(21)16(15)30-20(22,23)24/h9-12,25H,5-8H2,1-4H3,(H,27,28)
InChIKeyCLBKAOIOXGACJL-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.87
Rot. Bonds5

About 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid

3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid (PubChem CID 166745598) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
PubChem CID166745598
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
SMILESCC(Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26F4N2O5/c1-11(12-5-7-26(8-6-12)18(29)31-19(2,3)4)25-15-10-13(17(27)28)9-14(21)16(15)30-20(22,23)24/h9-12,25H,5-8H2,1-4H3,(H,27,28)
InChIKeyCLBKAOIOXGACJL-UHFFFAOYSA-N
XLogP4.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-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
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
CID 156785898
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
CID 156761240
tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
(2R)-8-fluoro-2-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 166745858
tert-butyl 4-[1-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-methoxy-2-oxoethyl]piperidine-1-carboxylate
CID 178162914
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid (CID 166745598) is 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid is CC(Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid?
The InChIKey is CLBKAOIOXGACJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2O5/c1-11(12-5-7-26(8-6-12)18(29)31-19(2,3)4)25-15-10-13(17(27)28)9-14(21)16(15)30-20(22,23)24/h9-12,25H,5-8H2,1-4H3,(H,27,28).
What are the key properties of 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid?
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid has a molecular weight of 450.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 166745598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).