methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid

C45H62F6N6O10 — CID 157459655

IUPACmethyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.COC(=O)C1COCCN1c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N3O5.C22H30F3N3O5/c1-22(2,3)34-21(31)28-7-5-27(6-8-28)14-16-11-17(23(24,25)26)13-18(12-16)29-9-10-33-15-19(29)20(30)32-4;1-21(2,3)33-20(31)27-6-4-26(5-7-27)13-15-10-16(22(23,24)25)12-17(11-15)28-8-9-32-14-18(28)19(29)30/h11-13,19H,5-10,14-15H2,1-4H3;10-12,18H,4-9,13-14H2,1-3H3,(H,29,30)
InChIKeyBTTQNOUETNGLIU-UHFFFAOYSA-N
MW961.01 g/mol
LogP6.18
Rot. Bonds8

About methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid

methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid (PubChem CID 157459655) has the molecular formula C45H62F6N6O10 and a molecular weight of 961.01 g/mol. Its IUPAC name is methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
PubChem CID157459655
Molecular FormulaC45H62F6N6O10
Molecular Weight961.01 g/mol
Exact Mass960.44
IUPAC Namemethyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.COC(=O)C1COCCN1c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N3O5.C22H30F3N3O5/c1-22(2,3)34-21(31)28-7-5-27(6-8-28)14-16-11-17(23(24,25)26)13-18(12-16)29-9-10-33-15-19(29)20(30)32-4;1-21(2,3)33-20(31)27-6-4-26(5-7-27)13-15-10-16(22(23,24)25)12-17(11-15)28-8-9-32-14-18(28)19(29)30/h11-13,19H,5-10,14-15H2,1-4H3;10-12,18H,4-9,13-14H2,1-3H3,(H,29,30)
InChIKeyBTTQNOUETNGLIU-UHFFFAOYSA-N
XLogP6.18
TPSA154.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.01
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid;4-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid
CID 158060495
tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 161491360
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
CID 162011189
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 151204968
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid?
The IUPAC name of methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid (CID 157459655) is methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid.
What is the SMILES notation for methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid?
The canonical SMILES for methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.COC(=O)C1COCCN1c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid?
The InChIKey is BTTQNOUETNGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O5.C22H30F3N3O5/c1-22(2,3)34-21(31)28-7-5-27(6-8-28)14-16-11-17(23(24,25)26)13-18(12-16)29-9-10-33-15-19(29)20(30)32-4;1-21(2,3)33-20(31)27-6-4-26(5-7-27)13-15-10-16(22(23,24)25)12-17(11-15)28-8-9-32-14-18(28)19(29)30/h11-13,19H,5-10,14-15H2,1-4H3;10-12,18H,4-9,13-14H2,1-3H3,(H,29,30).
What are the key properties of methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid?
methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid has a molecular weight of 961.01 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylate;4-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 157459655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).