5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine

C38H39F6N5O5 — CID 158366023

IUPAC5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12.NCc1ccc(F)cc1F
InChIInChI=1S/C31H32F4N4O5.C7H7F2N/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35;8-6-2-1-5(4-10)7(9)3-6/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40);1-3H,4,10H2/t22-;/m0./s1
InChIKeyGUAQRYFYTBDLDF-FTBISJDPSA-N
MW759.75 g/mol
LogP7.71
Rot. Bonds10

About 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine

5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine (PubChem CID 158366023) has the molecular formula C38H39F6N5O5 and a molecular weight of 759.75 g/mol. Its IUPAC name is 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine.

Molecular Properties

Compound Name5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine
PubChem CID158366023
Molecular FormulaC38H39F6N5O5
Molecular Weight759.75 g/mol
Exact Mass759.29
IUPAC Name5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12.NCc1ccc(F)cc1F
InChIInChI=1S/C31H32F4N4O5.C7H7F2N/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35;8-6-2-1-5(4-10)7(9)3-6/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40);1-3H,4,10H2/t22-;/m0./s1
InChIKeyGUAQRYFYTBDLDF-FTBISJDPSA-N
XLogP7.71
TPSA141.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.75
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine?
The IUPAC name of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine (CID 158366023) is 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine.
What is the SMILES notation for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine?
The canonical SMILES for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine is COc1ccc(-c2nc(C(=O)NCc3ccc(C)cc3F)c([C@H](COC(C)(C)C)NC(C)=O)o2)c2ccc(C(F)(F)F)nc12.NCc1ccc(F)cc1F.
What is the InChIKey of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine?
The InChIKey is GUAQRYFYTBDLDF-FTBISJDPSA-N. The full InChI is InChI=1S/C31H32F4N4O5.C7H7F2N/c1-16-7-8-18(21(32)13-16)14-36-28(41)26-27(22(37-17(2)40)15-43-30(3,4)5)44-29(39-26)20-9-11-23(42-6)25-19(20)10-12-24(38-25)31(33,34)35;8-6-2-1-5(4-10)7(9)3-6/h7-13,22H,14-15H2,1-6H3,(H,36,41)(H,37,40);1-3H,4,10H2/t22-;/m0./s1.
What are the key properties of 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine?
5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine has a molecular weight of 759.75 g/mol, XLogP of 7.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-acetamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-N-[(2-fluoro-4-methylphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(2,4-difluorophenyl)methanamine is sourced from PubChem (CID 158366023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).