benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C40H48F6N4O6 — CID 175195165

IUPACbenzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C2CN(C(=O)OCc3ccccc3)CCN2c2ccc(CCNC(=O)OC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C40H48F6N4O6/c1-37(2,3)55-34(51)47-18-16-26-12-14-29(30(22-26)39(41,42)43)33-24-49(36(53)54-25-28-10-8-7-9-11-28)20-21-50(33)32-15-13-27(23-31(32)40(44,45)46)17-19-48-35(52)56-38(4,5)6/h7-15,22-23,33H,16-21,24-25H2,1-6H3,(H,47,51)(H,48,52)
InChIKeyQANPCUACWDYNTL-UHFFFAOYSA-N
MW794.83 g/mol
LogP9.06
Rot. Bonds10

About benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 175195165) has the molecular formula C40H48F6N4O6 and a molecular weight of 794.83 g/mol. Its IUPAC name is benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID175195165
Molecular FormulaC40H48F6N4O6
Molecular Weight794.83 g/mol
Exact Mass794.35
IUPAC Namebenzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C2CN(C(=O)OCc3ccccc3)CCN2c2ccc(CCNC(=O)OC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C40H48F6N4O6/c1-37(2,3)55-34(51)47-18-16-26-12-14-29(30(22-26)39(41,42)43)33-24-49(36(53)54-25-28-10-8-7-9-11-28)20-21-50(33)32-15-13-27(23-31(32)40(44,45)46)17-19-48-35(52)56-38(4,5)6/h7-15,22-23,33H,16-21,24-25H2,1-6H3,(H,47,51)(H,48,52)
InChIKeyQANPCUACWDYNTL-UHFFFAOYSA-N
XLogP9.06
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 130303205
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 175195165) is benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCc1ccc(C2CN(C(=O)OCc3ccccc3)CCN2c2ccc(CCNC(=O)OC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is QANPCUACWDYNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F6N4O6/c1-37(2,3)55-34(51)47-18-16-26-12-14-29(30(22-26)39(41,42)43)33-24-49(36(53)54-25-28-10-8-7-9-11-28)20-21-50(33)32-15-13-27(23-31(32)40(44,45)46)17-19-48-35(52)56-38(4,5)6/h7-15,22-23,33H,16-21,24-25H2,1-6H3,(H,47,51)(H,48,52).
What are the key properties of benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 794.83 g/mol, XLogP of 9.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175195165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).