ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate

C27H29F3N2O3 — CID 20775658

IUPACethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(Cc1ccc(OCCc2cccc(NC)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O3/c1-3-34-26(33)18-21(20-9-11-22(12-10-20)27(28,29)30)17-19-7-13-24(14-8-19)35-16-15-23-5-4-6-25(31-2)32-23/h4-14,21H,3,15-18H2,1-2H3,(H,31,32)
InChIKeyUSNVQILWTHDJKU-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.04
Rot. Bonds11

About ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate

ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 20775658) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID20775658
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(Cc1ccc(OCCc2cccc(NC)n2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O3/c1-3-34-26(33)18-21(20-9-11-22(12-10-20)27(28,29)30)17-19-7-13-24(14-8-19)35-16-15-23-5-4-6-25(31-2)32-23/h4-14,21H,3,15-18H2,1-2H3,(H,31,32)
InChIKeyUSNVQILWTHDJKU-UHFFFAOYSA-N
XLogP6.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate 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 ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate (CID 20775658) is ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)CC(Cc1ccc(OCCc2cccc(NC)n2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is USNVQILWTHDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-3-34-26(33)18-21(20-9-11-22(12-10-20)27(28,29)30)17-19-7-13-24(14-8-19)35-16-15-23-5-4-6-25(31-2)32-23/h4-14,21H,3,15-18H2,1-2H3,(H,31,32).
What are the key properties of ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate?
ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 486.53 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 20775658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).