2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

C25H25F3N4O5 — CID 122195142

IUPAC2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIInChI=1S/C25H25F3N4O5/c1-32(2)11-12-36-23(33)17-7-8-21(35-3)19(14-17)30-24(34)31-20-13-16(18-5-4-10-29-15-18)6-9-22(20)37-25(26,27)28/h4-10,13-15H,11-12H2,1-3H3,(H2,30,31,34)
InChIKeyJCRMFUNQITWXKD-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.02
Rot. Bonds9

About 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (PubChem CID 122195142) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
PubChem CID122195142
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Name2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIInChI=1S/C25H25F3N4O5/c1-32(2)11-12-36-23(33)17-7-8-21(35-3)19(14-17)30-24(34)31-20-13-16(18-5-4-10-29-15-18)6-9-22(20)37-25(26,27)28/h4-10,13-15H,11-12H2,1-3H3,(H2,30,31,34)
InChIKeyJCRMFUNQITWXKD-UHFFFAOYSA-N
XLogP5.02
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (CID 122195142) is 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The InChIKey is JCRMFUNQITWXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-32(2)11-12-36-23(33)17-7-8-21(35-3)19(14-17)30-24(34)31-20-13-16(18-5-4-10-29-15-18)6-9-22(20)37-25(26,27)28/h4-10,13-15H,11-12H2,1-3H3,(H2,30,31,34).
What are the key properties of 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate has a molecular weight of 518.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).