methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate

C20H26F4N2O4 — CID 156761235

IUPACmethyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H26F4N2O4/c1-19(2,3)30-18(28)26-13-7-5-12(6-8-13)25-15-10-11(17(27)29-4)9-14(21)16(15)20(22,23)24/h9-10,12-13,25H,5-8H2,1-4H3,(H,26,28)
InChIKeyGCOWUJHWRVIIHI-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.88
Rot. Bonds4

About methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate

methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate (PubChem CID 156761235) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
PubChem CID156761235
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Namemethyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(F)(F)F)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H26F4N2O4/c1-19(2,3)30-18(28)26-13-7-5-12(6-8-13)25-15-10-11(17(27)29-4)9-14(21)16(15)20(22,23)24/h9-10,12-13,25H,5-8H2,1-4H3,(H,26,28)
InChIKeyGCOWUJHWRVIIHI-UHFFFAOYSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
CID 113256316
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
CID 166745945
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
methyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazine-2-carboxylate
CID 67218078
tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
CID 145414377

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate (CID 156761235) is methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate is COC(=O)c1cc(F)c(C(F)(F)F)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate?
The InChIKey is GCOWUJHWRVIIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2O4/c1-19(2,3)30-18(28)26-13-7-5-12(6-8-13)25-15-10-11(17(27)29-4)9-14(21)16(15)20(22,23)24/h9-10,12-13,25H,5-8H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate?
methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate has a molecular weight of 434.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 156761235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).