methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate

C36H35F3N2O4 — CID 146553531

IUPACmethyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(-c2cnc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)c(OC)c2)c1
InChIInChI=1S/C36H35F3N2O4/c1-23-13-14-24-9-6-7-12-29(24)30(23)21-41(20-28-15-16-33(45-28)36(37,38)39)22-31-32(43-4)18-26(19-40-31)25-10-8-11-27(17-25)35(2,3)34(42)44-5/h6-19H,20-22H2,1-5H3
InChIKeyDUZLXHBMZJQQHS-UHFFFAOYSA-N
MW616.68 g/mol
LogP8.48
Rot. Bonds10

About methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate

methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate (PubChem CID 146553531) has the molecular formula C36H35F3N2O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate
PubChem CID146553531
Molecular FormulaC36H35F3N2O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Namemethyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(-c2cnc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)c(OC)c2)c1
InChIInChI=1S/C36H35F3N2O4/c1-23-13-14-24-9-6-7-12-29(24)30(23)21-41(20-28-15-16-33(45-28)36(37,38)39)22-31-32(43-4)18-26(19-40-31)25-10-8-11-27(17-25)35(2,3)34(42)44-5/h6-19H,20-22H2,1-5H3
InChIKeyDUZLXHBMZJQQHS-UHFFFAOYSA-N
XLogP8.48
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate (CID 146553531) is methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cccc(-c2cnc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)c(OC)c2)c1.
What is the InChIKey of methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate?
The InChIKey is DUZLXHBMZJQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O4/c1-23-13-14-24-9-6-7-12-29(24)30(23)21-41(20-28-15-16-33(45-28)36(37,38)39)22-31-32(43-4)18-26(19-40-31)25-10-8-11-27(17-25)35(2,3)34(42)44-5/h6-19H,20-22H2,1-5H3.
What are the key properties of methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate?
methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate has a molecular weight of 616.68 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-methoxy-6-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-pyridinyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 146553531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).