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

C19H24F4N2O5 — CID 156761273

IUPAC3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F4N2O5/c1-9(10-5-12(6-10)25-17(28)30-18(2,3)4)24-14-8-11(16(26)27)7-13(20)15(14)29-19(21,22)23/h7-10,12,24H,5-6H2,1-4H3,(H,25,28)(H,26,27)/t9-,10?,12?/m0/s1
InChIKeyUIYMFXJFDJGNQW-BMQDGWLCSA-N
MW436.40 g/mol
LogP4.53
Rot. Bonds6

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

3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid (PubChem CID 156761273) has the molecular formula C19H24F4N2O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
PubChem CID156761273
Molecular FormulaC19H24F4N2O5
Molecular Weight436.40 g/mol
Exact Mass436.16
IUPAC Name3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F4N2O5/c1-9(10-5-12(6-10)25-17(28)30-18(2,3)4)24-14-8-11(16(26)27)7-13(20)15(14)29-19(21,22)23/h7-10,12,24H,5-6H2,1-4H3,(H,25,28)(H,26,27)/t9-,10?,12?/m0/s1
InChIKeyUIYMFXJFDJGNQW-BMQDGWLCSA-N
XLogP4.53
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-fluoro-5-[[(1S)-1-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
CID 156785898
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 N-[3-[1-(3,5-difluorophenyl)ethylamino]cyclobutyl]carbamate
CID 107239164
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388
tert-butyl N-[3-[1-(3-chloro-4-fluorophenyl)ethylamino]cyclobutyl]carbamate
CID 107239026
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 141368098
5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 121375242
methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
CID 156761235
tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 80559248
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid (CID 156761273) is 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid is C[C@H](Nc1cc(C(=O)O)cc(F)c1OC(F)(F)F)C1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
The InChIKey is UIYMFXJFDJGNQW-BMQDGWLCSA-N. The full InChI is InChI=1S/C19H24F4N2O5/c1-9(10-5-12(6-10)25-17(28)30-18(2,3)4)24-14-8-11(16(26)27)7-13(20)15(14)29-19(21,22)23/h7-10,12,24H,5-6H2,1-4H3,(H,25,28)(H,26,27)/t9-,10?,12?/m0/s1.
What are the key properties of 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid?
3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid has a molecular weight of 436.40 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 156761273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).