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

C39H52F6N6O8 — CID 158060495

IUPAC4-[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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.O=C(O)C1COCCN1c1cc(CN2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N3O5.C17H22F3N3O3/c1-21(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;18-17(19,20)13-7-12(10-22-3-1-21-2-4-22)8-14(9-13)23-5-6-26-11-15(23)16(24)25/h10-12,18H,4-9,13-14H2,1-3H3,(H,29,30);7-9,15,21H,1-6,10-11H2,(H,24,25)
InChIKeyFKOUNLMKOFLKQL-UHFFFAOYSA-N
MW846.87 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 158060495) has the molecular formula C39H52F6N6O8 and a molecular weight of 846.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158060495
Molecular FormulaC39H52F6N6O8
Molecular Weight846.87 g/mol
Exact Mass846.38
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.O=C(O)C1COCCN1c1cc(CN2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N3O5.C17H22F3N3O3/c1-21(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;18-17(19,20)13-7-12(10-22-3-1-21-2-4-22)8-14(9-13)23-5-6-26-11-15(23)16(24)25/h10-12,18H,4-9,13-14H2,1-3H3,(H,29,30);7-9,15,21H,1-6,10-11H2,(H,24,25)
InChIKeyFKOUNLMKOFLKQL-UHFFFAOYSA-N
XLogP4.45
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.87
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
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-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
bis(carbon dioxide);1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 160663634
ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 123849328
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 161179154
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 159764527
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(Cc2cc(N3CCOCC3C(=O)O)cc(C(F)(F)F)c2)CC1.O=C(O)C1COCCN1c1cc(CN2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is FKOUNLMKOFLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O5.C17H22F3N3O3/c1-21(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;18-17(19,20)13-7-12(10-22-3-1-21-2-4-22)8-14(9-13)23-5-6-26-11-15(23)16(24)25/h10-12,18H,4-9,13-14H2,1-3H3,(H,29,30);7-9,15,21H,1-6,10-11H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 846.87 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158060495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).