methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate

C25H28F3NO5 — CID 22632233

IUPACmethyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)cc1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F3NO5/c1-24(2,3)34-23(31)29(15-17-6-10-20(11-7-17)25(26,27)28)16-19-14-21(32-4)12-8-18(19)9-13-22(30)33-5/h6-14H,15-16H2,1-5H3/b13-9+
InChIKeyMGPZFOCWWJCGED-UKTHLTGXSA-N
MW479.50 g/mol
LogP5.84
Rot. Bonds7

About methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 22632233) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID22632233
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Namemethyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)cc1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H28F3NO5/c1-24(2,3)34-23(31)29(15-17-6-10-20(11-7-17)25(26,27)28)16-19-14-21(32-4)12-8-18(19)9-13-22(30)33-5/h6-14H,15-16H2,1-5H3/b13-9+
InChIKeyMGPZFOCWWJCGED-UKTHLTGXSA-N
XLogP5.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 166513816
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate (CID 22632233) is methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OC)cc1CN(Cc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is MGPZFOCWWJCGED-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-24(2,3)34-23(31)29(15-17-6-10-20(11-7-17)25(26,27)28)16-19-14-21(32-4)12-8-18(19)9-13-22(30)33-5/h6-14H,15-16H2,1-5H3/b13-9+.
What are the key properties of methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 479.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 22632233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).