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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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).