ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate

C29H34F3N3O5 — CID 143652237

IUPACethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate
SMILESCC.COC(=O)C1(c2cccc(-c3cc(NCCc4ccc(OC(F)(F)F)cc4)nc(OC)n3)c2)CCOCC1
InChIInChI=1S/C27H28F3N3O5.C2H6/c1-35-24(34)26(11-14-37-15-12-26)20-5-3-4-19(16-20)22-17-23(33-25(32-22)36-2)31-13-10-18-6-8-21(9-7-18)38-27(28,29)30;1-2/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33);1-2H3
InChIKeyRZCCJNAMILYWBM-UHFFFAOYSA-N
MW561.60 g/mol
LogP5.95
Rot. Bonds9

About ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate

ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate (PubChem CID 143652237) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate
PubChem CID143652237
Molecular FormulaC29H34F3N3O5
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC Nameethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate
SMILESCC.COC(=O)C1(c2cccc(-c3cc(NCCc4ccc(OC(F)(F)F)cc4)nc(OC)n3)c2)CCOCC1
InChIInChI=1S/C27H28F3N3O5.C2H6/c1-35-24(34)26(11-14-37-15-12-26)20-5-3-4-19(16-20)22-17-23(33-25(32-22)36-2)31-13-10-18-6-8-21(9-7-18)38-27(28,29)30;1-2/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33);1-2H3
InChIKeyRZCCJNAMILYWBM-UHFFFAOYSA-N
XLogP5.95
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate?
The IUPAC name of ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate (CID 143652237) is ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate?
The canonical SMILES for ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate is CC.COC(=O)C1(c2cccc(-c3cc(NCCc4ccc(OC(F)(F)F)cc4)nc(OC)n3)c2)CCOCC1.
What is the InChIKey of ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate?
The InChIKey is RZCCJNAMILYWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5.C2H6/c1-35-24(34)26(11-14-37-15-12-26)20-5-3-4-19(16-20)22-17-23(33-25(32-22)36-2)31-13-10-18-6-8-21(9-7-18)38-27(28,29)30;1-2/h3-9,16-17H,10-15H2,1-2H3,(H,31,32,33);1-2H3.
What are the key properties of ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate?
ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate has a molecular weight of 561.60 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 143652237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).