ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

C23H26F3NO4 — CID 135008118

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3NO4/c1-5-30-20(28)19(27-21(29)31-22(2,3)4)14-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23(24,25)26/h6-13,19H,5,14H2,1-4H3,(H,27,29)
InChIKeyAQIKVDULDMQJCC-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.37
Rot. Bonds6

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 135008118) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID135008118
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3NO4/c1-5-30-20(28)19(27-21(29)31-22(2,3)4)14-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23(24,25)26/h6-13,19H,5,14H2,1-4H3,(H,27,29)
InChIKeyAQIKVDULDMQJCC-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 135008118) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is CCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is AQIKVDULDMQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-5-30-20(28)19(27-21(29)31-22(2,3)4)14-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23(24,25)26/h6-13,19H,5,14H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 437.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 135008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).