ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate

C36H35F3N2O3 — CID 146553296

IUPACethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)ccn1
InChIInChI=1S/C36H35F3N2O3/c1-5-43-34(42)35(3,4)32-20-28(18-19-40-32)26-14-11-25(12-15-26)21-41(22-29-16-17-33(44-29)36(37,38)39)23-31-24(2)10-13-27-8-6-7-9-30(27)31/h6-20H,5,21-23H2,1-4H3
InChIKeyXFPHMHMGKFGHRH-UHFFFAOYSA-N
MW600.68 g/mol
LogP8.87
Rot. Bonds10

About ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate

ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate (PubChem CID 146553296) has the molecular formula C36H35F3N2O3 and a molecular weight of 600.68 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate
PubChem CID146553296
Molecular FormulaC36H35F3N2O3
Molecular Weight600.68 g/mol
Exact Mass600.26
IUPAC Nameethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)ccn1
InChIInChI=1S/C36H35F3N2O3/c1-5-43-34(42)35(3,4)32-20-28(18-19-40-32)26-14-11-25(12-15-26)21-41(22-29-16-17-33(44-29)36(37,38)39)23-31-24(2)10-13-27-8-6-7-9-30(27)31/h6-20H,5,21-23H2,1-4H3
InChIKeyXFPHMHMGKFGHRH-UHFFFAOYSA-N
XLogP8.87
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate (CID 146553296) is ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate is CCOC(=O)C(C)(C)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)ccn1.
What is the InChIKey of ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate?
The InChIKey is XFPHMHMGKFGHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O3/c1-5-43-34(42)35(3,4)32-20-28(18-19-40-32)26-14-11-25(12-15-26)21-41(22-29-16-17-33(44-29)36(37,38)39)23-31-24(2)10-13-27-8-6-7-9-30(27)31/h6-20H,5,21-23H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate?
ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate has a molecular weight of 600.68 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 146553296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).