tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

C36H39F3N2O3 — CID 144778248

IUPACtert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCCc1ccccc1OCc1cc(CNC(c2ccccc2)C(F)(F)F)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C36H39F3N2O3/c1-5-28-13-9-10-17-32(28)43-24-27-18-26(23-40-33(36(37,38)39)29-14-7-6-8-15-29)20-31(21-27)30-16-11-12-25(19-30)22-41-34(42)44-35(2,3)4/h6-21,33,40H,5,22-24H2,1-4H3,(H,41,42)
InChIKeyZIWBISKHGCBKNE-UHFFFAOYSA-N
MW604.71 g/mol
LogP8.91
Rot. Bonds11

About tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 144778248) has the molecular formula C36H39F3N2O3 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID144778248
Molecular FormulaC36H39F3N2O3
Molecular Weight604.71 g/mol
Exact Mass604.29
IUPAC Nametert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCCc1ccccc1OCc1cc(CNC(c2ccccc2)C(F)(F)F)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C36H39F3N2O3/c1-5-28-13-9-10-17-32(28)43-24-27-18-26(23-40-33(36(37,38)39)29-14-7-6-8-15-29)20-31(21-27)30-16-11-12-25(19-30)22-41-34(42)44-35(2,3)4/h6-21,33,40H,5,22-24H2,1-4H3,(H,41,42)
InChIKeyZIWBISKHGCBKNE-UHFFFAOYSA-N
XLogP8.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 172524390
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
CID 172524590
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
CID 161115463
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
CID 138491236
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (CID 144778248) is tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is CCc1ccccc1OCc1cc(CNC(c2ccccc2)C(F)(F)F)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is ZIWBISKHGCBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O3/c1-5-28-13-9-10-17-32(28)43-24-27-18-26(23-40-33(36(37,38)39)29-14-7-6-8-15-29)20-31(21-27)30-16-11-12-25(19-30)22-41-34(42)44-35(2,3)4/h6-21,33,40H,5,22-24H2,1-4H3,(H,41,42).
What are the key properties of tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 604.71 g/mol, XLogP of 8.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 144778248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).