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

C51H74F6N4O8 — CID 163651461

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCc2cc(CN3CCC(C(C)(C)C)CC3)cc(C(F)(F)F)c2)CC1.CC1(OCc2cc(CN3CCC(OC=O)CC3)cc(C(F)(F)F)c2)CCNCC1.O=C=O
InChIInChI=1S/C29H45F3N2O3.C21H29F3N2O3.CO2/c1-26(2,3)23-8-12-33(13-9-23)19-21-16-22(18-24(17-21)29(30,31)32)20-36-28(7)10-14-34(15-11-28)25(35)37-27(4,5)6;1-20(4-6-25-7-5-20)29-14-17-10-16(11-18(12-17)21(22,23)24)13-26-8-2-19(3-9-26)28-15-27;2-1-3/h16-18,23H,8-15,19-20H2,1-7H3;10-12,15,19,25H,2-9,13-14H2,1H3;
InChIKeyIMPIHJBRFITJQX-UHFFFAOYSA-N
MW985.16 g/mol
LogP10.19
Rot. Bonds12

About 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

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 (PubChem CID 163651461) has the molecular formula C51H74F6N4O8 and a molecular weight of 985.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163651461
Molecular FormulaC51H74F6N4O8
Molecular Weight985.16 g/mol
Exact Mass984.54
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCc2cc(CN3CCC(C(C)(C)C)CC3)cc(C(F)(F)F)c2)CC1.CC1(OCc2cc(CN3CCC(OC=O)CC3)cc(C(F)(F)F)c2)CCNCC1.O=C=O
InChIInChI=1S/C29H45F3N2O3.C21H29F3N2O3.CO2/c1-26(2,3)23-8-12-33(13-9-23)19-21-16-22(18-24(17-21)29(30,31)32)20-36-28(7)10-14-34(15-11-28)25(35)37-27(4,5)6;1-20(4-6-25-7-5-20)29-14-17-10-16(11-18(12-17)21(22,23)24)13-26-8-2-19(3-9-26)28-15-27;2-1-3/h16-18,23H,8-15,19-20H2,1-7H3;10-12,15,19,25H,2-9,13-14H2,1H3;
InChIKeyIMPIHJBRFITJQX-UHFFFAOYSA-N
XLogP10.19
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.16
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 1-[[3-(4-formyloxycyclohexyl)oxy-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;[4-[3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-methylphenoxy]cyclohexyl] formate;hydrochloride
CID 160614534
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
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
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
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
CID 159692880
CID 159692880
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
butyl 4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxy]-4-methylpiperidine-1-carboxylate
CID 152559866
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
tert-butyl 4-(cyclopentylmethoxy)-4-methylpiperidine-1-carboxylate
CID 83207659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(C)(OCc2cc(CN3CCC(C(C)(C)C)CC3)cc(C(F)(F)F)c2)CC1.CC1(OCc2cc(CN3CCC(OC=O)CC3)cc(C(F)(F)F)c2)CCNCC1.O=C=O.
What is the InChIKey of 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?
The InChIKey is IMPIHJBRFITJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F3N2O3.C21H29F3N2O3.CO2/c1-26(2,3)23-8-12-33(13-9-23)19-21-16-22(18-24(17-21)29(30,31)32)20-36-28(7)10-14-34(15-11-28)25(35)37-27(4,5)6;1-20(4-6-25-7-5-20)29-14-17-10-16(11-18(12-17)21(22,23)24)13-26-8-2-19(3-9-26)28-15-27;2-1-3/h16-18,23H,8-15,19-20H2,1-7H3;10-12,15,19,25H,2-9,13-14H2,1H3;.
What are the key properties of 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?
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 has a molecular weight of 985.16 g/mol, XLogP of 10.19, 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-[(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 is sourced from PubChem (CID 163651461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).