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

C35H33F3N2O3 — CID 137433305

IUPACmethyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccnc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)c1
InChIInChI=1S/C35H33F3N2O3/c1-23-9-12-25-7-5-6-8-29(25)30(23)22-40(21-28-15-16-32(43-28)35(36,37)38)20-24-10-13-26(14-11-24)31-19-27(17-18-39-31)34(2,3)33(41)42-4/h5-19H,20-22H2,1-4H3
InChIKeyBOPFADREFFJNCQ-UHFFFAOYSA-N
MW586.65 g/mol
LogP8.48
Rot. Bonds9

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

methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate (PubChem CID 137433305) has the molecular formula C35H33F3N2O3 and a molecular weight of 586.65 g/mol. Its IUPAC name is methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
PubChem CID137433305
Molecular FormulaC35H33F3N2O3
Molecular Weight586.65 g/mol
Exact Mass586.24
IUPAC Namemethyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccnc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)c1
InChIInChI=1S/C35H33F3N2O3/c1-23-9-12-25-7-5-6-8-29(25)30(23)22-40(21-28-15-16-32(43-28)35(36,37)38)20-24-10-13-26(14-11-24)31-19-27(17-18-39-31)34(2,3)33(41)42-4/h5-19H,20-22H2,1-4H3
InChIKeyBOPFADREFFJNCQ-UHFFFAOYSA-N
XLogP8.48
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate (CID 137433305) is methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate is COC(=O)C(C)(C)c1ccnc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)c1.
What is the InChIKey of methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
The InChIKey is BOPFADREFFJNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O3/c1-23-9-12-25-7-5-6-8-29(25)30(23)22-40(21-28-15-16-32(43-28)35(36,37)38)20-24-10-13-26(14-11-24)31-19-27(17-18-39-31)34(2,3)33(41)42-4/h5-19H,20-22H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate?
methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate has a molecular weight of 586.65 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[2-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-4-pyridinyl]propanoate is sourced from PubChem (CID 137433305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).