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

C22H31F3N2O4 — CID 166745945

IUPACmethyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N(C)CC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)26-16-9-6-14(7-10-16)13-27(4)18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16H,6-7,9-10,13H2,1-5H3,(H,26,29)
InChIKeyZKPPYDTVLBURFQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.01
Rot. Bonds5

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

methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate (PubChem CID 166745945) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
PubChem CID166745945
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Namemethyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N(C)CC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)26-16-9-6-14(7-10-16)13-27(4)18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16H,6-7,9-10,13H2,1-5H3,(H,26,29)
InChIKeyZKPPYDTVLBURFQ-UHFFFAOYSA-N
XLogP5.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
CID 166745646
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
CID 156761235
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
CID 156761076
methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate
CID 166745529
methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
CID 113256316
tert-butyl N-[1-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 145278901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate (CID 166745945) is methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(N(C)CC2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate?
The InChIKey is ZKPPYDTVLBURFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)26-16-9-6-14(7-10-16)13-27(4)18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16H,6-7,9-10,13H2,1-5H3,(H,26,29).
What are the key properties of methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate?
methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate has a molecular weight of 444.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).