dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate

C53H52Cs2F6N2O11 — CID 173197921

IUPACdicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate
SMILESCc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.Cc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/2C26H26F3NO4.CH2O3.2Cs/c2*1-17-15-21(9-6-19(17)7-11-25(31)32)33-14-12-18(2)34-24-10-8-20(26(27,28)29)16-22(24)23-5-3-4-13-30-23;2-1(3)4;;/h2*3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,31,32);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyWBRUTWRDPCCZOQ-UHFFFAOYSA-L
MW1272.80 g/mol
LogP4.22
Rot. Bonds20

About dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate

dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate (PubChem CID 173197921) has the molecular formula C53H52Cs2F6N2O11 and a molecular weight of 1272.80 g/mol. Its IUPAC name is dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate.

Molecular Properties

Compound Namedicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate
PubChem CID173197921
Molecular FormulaC53H52Cs2F6N2O11
Molecular Weight1272.80 g/mol
Exact Mass1272.16
IUPAC Namedicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate
SMILESCc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.Cc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/2C26H26F3NO4.CH2O3.2Cs/c2*1-17-15-21(9-6-19(17)7-11-25(31)32)33-14-12-18(2)34-24-10-8-20(26(27,28)29)16-22(24)23-5-3-4-13-30-23;2-1(3)4;;/h2*3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,31,32);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyWBRUTWRDPCCZOQ-UHFFFAOYSA-L
XLogP4.22
TPSA200.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.80
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate?
The IUPAC name of dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate (CID 173197921) is dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate.
What is the SMILES notation for dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate?
The canonical SMILES for dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate is Cc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.Cc1cc(OCCC(C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate?
The InChIKey is WBRUTWRDPCCZOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H26F3NO4.CH2O3.2Cs/c2*1-17-15-21(9-6-19(17)7-11-25(31)32)33-14-12-18(2)34-24-10-8-20(26(27,28)29)16-22(24)23-5-3-4-13-30-23;2-1(3)4;;/h2*3-6,8-10,13,15-16,18H,7,11-12,14H2,1-2H3,(H,31,32);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate?
dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate has a molecular weight of 1272.80 g/mol, XLogP of 4.22, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate is sourced from PubChem (CID 173197921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).