tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate

C37H46F6N4O8 — CID 162011189

IUPACtert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(OC3(OC=O)CC3)cc(C(F)(F)F)c2)CC1.O=COC1(Oc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N2O5.C16H19F3N2O3/c1-19(2,3)31-18(28)26-8-6-25(7-9-26)13-15-10-16(21(22,23)24)12-17(11-15)30-20(4-5-20)29-14-27;17-16(18,19)13-7-12(10-21-5-3-20-4-6-21)8-14(9-13)24-15(1-2-15)23-11-22/h10-12,14H,4-9,13H2,1-3H3;7-9,11,20H,1-6,10H2
InChIKeyYTMMONPUQZMOMW-UHFFFAOYSA-N
MW788.78 g/mol
LogP5.95
Rot. Bonds12

About tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate

tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate (PubChem CID 162011189) has the molecular formula C37H46F6N4O8 and a molecular weight of 788.78 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
PubChem CID162011189
Molecular FormulaC37H46F6N4O8
Molecular Weight788.78 g/mol
Exact Mass788.32
IUPAC Nametert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(OC3(OC=O)CC3)cc(C(F)(F)F)c2)CC1.O=COC1(Oc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N2O5.C16H19F3N2O3/c1-19(2,3)31-18(28)26-8-6-25(7-9-26)13-15-10-16(21(22,23)24)12-17(11-15)30-20(4-5-20)29-14-27;17-16(18,19)13-7-12(10-21-5-3-20-4-6-21)8-14(9-13)24-15(1-2-15)23-11-22/h10-12,14H,4-9,13H2,1-3H3;7-9,11,20H,1-6,10H2
InChIKeyYTMMONPUQZMOMW-UHFFFAOYSA-N
XLogP5.95
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
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
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 4-[[3-[(4-tert-butylpiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate;carbon dioxide;[1-[[3-[(4-methylpiperidin-4-yl)oxymethyl]-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl] formate
CID 163651461
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
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
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-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate?
The IUPAC name of 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) is tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate.
What is the SMILES notation for tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate?
The canonical SMILES for tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate is CC(C)(C)OC(=O)N1CCN(Cc2cc(OC3(OC=O)CC3)cc(C(F)(F)F)c2)CC1.O=COC1(Oc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate?
The InChIKey is YTMMONPUQZMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5.C16H19F3N2O3/c1-19(2,3)31-18(28)26-8-6-25(7-9-26)13-15-10-16(21(22,23)24)12-17(11-15)30-20(4-5-20)29-14-27;17-16(18,19)13-7-12(10-21-5-3-20-4-6-21)8-14(9-13)24-15(1-2-15)23-11-22/h10-12,14H,4-9,13H2,1-3H3;7-9,11,20H,1-6,10H2.
What are the key properties of tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate?
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate has a molecular weight of 788.78 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate is sourced from PubChem (CID 162011189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).