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

C22H31F3N2O4 — CID 166745646

IUPACmethyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NCC2CCC(N(C)C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)27(4)16-9-6-14(7-10-16)13-26-18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16,26H,6-7,9-10,13H2,1-5H3
InChIKeyBSYWNEYXMAPTJW-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.33
Rot. Bonds5

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

methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate (PubChem CID 166745646) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
PubChem CID166745646
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Namemethyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NCC2CCC(N(C)C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)27(4)16-9-6-14(7-10-16)13-26-18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16,26H,6-7,9-10,13H2,1-5H3
InChIKeyBSYWNEYXMAPTJW-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
CID 166745700
methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
CID 166745945
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505713
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
CID 171487774
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate
CID 68981339
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl 4-[2-[5-ethoxycarbonyl-2-(trifluoromethyl)anilino]propyl]piperidine-1-carboxylate
CID 156761348

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate (CID 166745646) is methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(NCC2CCC(N(C)C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate?
The InChIKey is BSYWNEYXMAPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-21(2,3)31-20(29)27(4)16-9-6-14(7-10-16)13-26-18-12-15(19(28)30-5)8-11-17(18)22(23,24)25/h8,11-12,14,16,26H,6-7,9-10,13H2,1-5H3.
What are the key properties of methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate?
methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate has a molecular weight of 444.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166745646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).