2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

C28H32F3N5O5 — CID 122195152

IUPAC2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIInChI=1S/C28H32F3N5O5/c1-17(2)36(18(3)4)10-11-40-26(37)20-7-8-24(39-5)22(13-20)34-27(38)35-23-12-19(21-14-32-16-33-15-21)6-9-25(23)41-28(29,30)31/h6-9,12-18H,10-11H2,1-5H3,(H2,34,35,38)
InChIKeyNYAOWMYCIGBQPL-UHFFFAOYSA-N
MW575.59 g/mol
LogP5.97
Rot. Bonds11

About 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (PubChem CID 122195152) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
PubChem CID122195152
Molecular FormulaC28H32F3N5O5
Molecular Weight575.59 g/mol
Exact Mass575.24
IUPAC Name2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIInChI=1S/C28H32F3N5O5/c1-17(2)36(18(3)4)10-11-40-26(37)20-7-8-24(39-5)22(13-20)34-27(38)35-23-12-19(21-14-32-16-33-15-21)6-9-25(23)41-28(29,30)31/h6-9,12-18H,10-11H2,1-5H3,(H2,34,35,38)
InChIKeyNYAOWMYCIGBQPL-UHFFFAOYSA-N
XLogP5.97
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (CID 122195152) is 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is COc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The InChIKey is NYAOWMYCIGBQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-17(2)36(18(3)4)10-11-40-26(37)20-7-8-24(39-5)22(13-20)34-27(38)35-23-12-19(21-14-32-16-33-15-21)6-9-25(23)41-28(29,30)31/h6-9,12-18H,10-11H2,1-5H3,(H2,34,35,38).
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate has a molecular weight of 575.59 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).