methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine

C40H45F3N4O5 — CID 159363234

IUPACmethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
SMILESCOC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cc1
InChIInChI=1S/C24H23F3N2.C16H22N2O5/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-29-15-14-28-23(17-29)20-6-2-1-3-7-20;1-16(2,3)23-15(21)18-13(11-8-6-5-7-9-11)14(20)17-10-12(19)22-4/h1-13,23,28H,14-17H2;5-9,13H,10H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyLIUKXOXWYFHAEJ-UHFFFAOYSA-N
MW718.82 g/mol
LogP7.06
Rot. Bonds9

About methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine

methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine (PubChem CID 159363234) has the molecular formula C40H45F3N4O5 and a molecular weight of 718.82 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
PubChem CID159363234
Molecular FormulaC40H45F3N4O5
Molecular Weight718.82 g/mol
Exact Mass718.33
IUPAC Namemethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
SMILESCOC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cc1
InChIInChI=1S/C24H23F3N2.C16H22N2O5/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-29-15-14-28-23(17-29)20-6-2-1-3-7-20;1-16(2,3)23-15(21)18-13(11-8-6-5-7-9-11)14(20)17-10-12(19)22-4/h1-13,23,28H,14-17H2;5-9,13H,10H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyLIUKXOXWYFHAEJ-UHFFFAOYSA-N
XLogP7.06
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159313660
1-methyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 158531265
tert-butyl N-[(1S)-2-[2-(4-fluorophenyl)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 69267743
tert-butyl N-[2-(4-benzylpiperazin-2-yl)propyl]carbamate
CID 82667865
tert-butyl N-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 110605984
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1-oxide
CID 69057203
(4-bromophenyl)-(3-phenylpiperazin-1-yl)methanone;(3-phenylpiperazin-1-yl)-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 159069067
N,N-diethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide
CID 69150558
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
methyl 2-[3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetate
CID 59201208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine?
The IUPAC name of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine (CID 159363234) is methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine.
What is the SMILES notation for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine?
The canonical SMILES for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine is COC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1.FC(F)(F)c1ccccc1-c1ccc(CN2CCNC(c3ccccc3)C2)cc1.
What is the InChIKey of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine?
The InChIKey is LIUKXOXWYFHAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2.C16H22N2O5/c25-24(26,27)22-9-5-4-8-21(22)19-12-10-18(11-13-19)16-29-15-14-28-23(17-29)20-6-2-1-3-7-20;1-16(2,3)23-15(21)18-13(11-8-6-5-7-9-11)14(20)17-10-12(19)22-4/h1-13,23,28H,14-17H2;5-9,13H,10H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine?
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine has a molecular weight of 718.82 g/mol, XLogP of 7.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine is sourced from PubChem (CID 159363234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).