methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate

C26H23F3N4O3 — CID 59855139

IUPACmethyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nnnn1C
InChIInChI=1S/C26H23F3N4O3/c1-33-25(30-31-32-33)23(15-24(34)35-2)19-8-12-22(13-9-19)36-16-17-4-3-5-20(14-17)18-6-10-21(11-7-18)26(27,28)29/h3-14,23H,15-16H2,1-2H3/t23-/m0/s1
InChIKeyCVDXYIBBNWLBGL-QHCPKHFHSA-N
MW496.49 g/mol
LogP5.17
Rot. Bonds8

About methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate

methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 59855139) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
PubChem CID59855139
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Namemethyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nnnn1C
InChIInChI=1S/C26H23F3N4O3/c1-33-25(30-31-32-33)23(15-24(34)35-2)19-8-12-22(13-9-19)36-16-17-4-3-5-20(14-17)18-6-10-21(11-7-18)26(27,28)29/h3-14,23H,15-16H2,1-2H3/t23-/m0/s1
InChIKeyCVDXYIBBNWLBGL-QHCPKHFHSA-N
XLogP5.17
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate (CID 59855139) is methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate is COC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nnnn1C.
What is the InChIKey of methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is CVDXYIBBNWLBGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-33-25(30-31-32-33)23(15-24(34)35-2)19-8-12-22(13-9-19)36-16-17-4-3-5-20(14-17)18-6-10-21(11-7-18)26(27,28)29/h3-14,23H,15-16H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate?
methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 496.49 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-methyltetrazol-5-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 59855139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).