methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate

C33H29F3N2O4S — CID 146553534

IUPACmethyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1cccc(-c2ncc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c(C)ccc4ccccc34)s2)c1
InChIInChI=1S/C33H29F3N2O4S/c1-20-12-13-21-8-5-6-11-26(21)28(20)30(39)38(18-24-14-15-27(42-24)33(34,35)36)19-25-17-37-29(43-25)22-9-7-10-23(16-22)32(2,3)31(40)41-4/h5-17H,18-19H2,1-4H3
InChIKeyOESYUFYXACMHJA-UHFFFAOYSA-N
MW606.67 g/mol
LogP8.18
Rot. Bonds8

About methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate

methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate (PubChem CID 146553534) has the molecular formula C33H29F3N2O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate
PubChem CID146553534
Molecular FormulaC33H29F3N2O4S
Molecular Weight606.67 g/mol
Exact Mass606.18
IUPAC Namemethyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1cccc(-c2ncc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c(C)ccc4ccccc34)s2)c1
InChIInChI=1S/C33H29F3N2O4S/c1-20-12-13-21-8-5-6-11-26(21)28(20)30(39)38(18-24-14-15-27(42-24)33(34,35)36)19-25-17-37-29(43-25)22-9-7-10-23(16-22)32(2,3)31(40)41-4/h5-17H,18-19H2,1-4H3
InChIKeyOESYUFYXACMHJA-UHFFFAOYSA-N
XLogP8.18
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate with MolForge

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Related Compounds

2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433327
N-[[2-chloro-4-(3-methylsulfonylphenyl)phenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 154647143
methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate
CID 137433695
2-[3-[3-cyano-4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433485
2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-methoxyphenyl]phenyl]-2-methylpropanoic acid
CID 146553946
2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 146553927
2-[3-[4-[[(6-methoxy-2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433322
N-[[4-[3-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
CID 154647159
N-[[4-(3-ethylphenyl)phenyl]methyl]-5-fluoro-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 146553373
2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 146553349
methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 162004221
2-[3-[4-[[(2-methoxynaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 142450993

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate (CID 146553534) is methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate is COC(=O)C(C)(C)c1cccc(-c2ncc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c(C)ccc4ccccc34)s2)c1.
What is the InChIKey of methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate?
The InChIKey is OESYUFYXACMHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O4S/c1-20-12-13-21-8-5-6-11-26(21)28(20)30(39)38(18-24-14-15-27(42-24)33(34,35)36)19-25-17-37-29(43-25)22-9-7-10-23(16-22)32(2,3)31(40)41-4/h5-17H,18-19H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate?
methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate has a molecular weight of 606.67 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 146553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).