5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C24H19F5N4O3 — CID 11649109

IUPAC5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H19F5N4O3/c1-11(30)21-20(22(34)31-10-12-3-6-15(25)16(26)9-12)33-23(36-21)14-4-7-17(35-2)19-13(14)5-8-18(32-19)24(27,28)29/h3-9,11H,10,30H2,1-2H3,(H,31,34)/t11-/m0/s1
InChIKeyBCCIICQGSQBPLH-NSHDSACASA-N
MW506.43 g/mol
LogP5.15
Rot. Bonds6

About 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11649109) has the molecular formula C24H19F5N4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID11649109
Molecular FormulaC24H19F5N4O3
Molecular Weight506.43 g/mol
Exact Mass506.14
IUPAC Name5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H19F5N4O3/c1-11(30)21-20(22(34)31-10-12-3-6-15(25)16(26)9-12)33-23(36-21)14-4-7-17(35-2)19-13(14)5-8-18(32-19)24(27,28)29/h3-9,11H,10,30H2,1-2H3,(H,31,34)/t11-/m0/s1
InChIKeyBCCIICQGSQBPLH-NSHDSACASA-N
XLogP5.15
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 11649109) is 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3ccc(F)c(F)c3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is BCCIICQGSQBPLH-NSHDSACASA-N. The full InChI is InChI=1S/C24H19F5N4O3/c1-11(30)21-20(22(34)31-10-12-3-6-15(25)16(26)9-12)33-23(36-21)14-4-7-17(35-2)19-13(14)5-8-18(32-19)24(27,28)29/h3-9,11H,10,30H2,1-2H3,(H,31,34)/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 506.43 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-[(3,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).