7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid

C27H28BrF3N4O2 — CID 67401050

IUPAC7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12
InChIInChI=1S/C27H28BrF3N4O2/c28-19-14-22-25(32-15-19)23(26(36)37)21(24(33-22)17-5-4-6-18(13-17)27(29,30)31)16-34-11-7-20(8-12-34)35-9-2-1-3-10-35/h4-6,13-15,20H,1-3,7-12,16H2,(H,36,37)
InChIKeyLPLATLGYHWGMAX-UHFFFAOYSA-N
MW577.45 g/mol
LogP6.23
Rot. Bonds5

About 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid

7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid (PubChem CID 67401050) has the molecular formula C27H28BrF3N4O2 and a molecular weight of 577.45 g/mol. Its IUPAC name is 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid
PubChem CID67401050
Molecular FormulaC27H28BrF3N4O2
Molecular Weight577.45 g/mol
Exact Mass576.13
IUPAC Name7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12
InChIInChI=1S/C27H28BrF3N4O2/c28-19-14-22-25(32-15-19)23(26(36)37)21(24(33-22)17-5-4-6-18(13-17)27(29,30)31)16-34-11-7-20(8-12-34)35-9-2-1-3-10-35/h4-6,13-15,20H,1-3,7-12,16H2,(H,36,37)
InChIKeyLPLATLGYHWGMAX-UHFFFAOYSA-N
XLogP6.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383705
7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383420
7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67384005
N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
CID 53465102
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383576
6-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-5H-1,5-naphthyridine-4-carboxamide
CID 53464418
7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464444
5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67418135
6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465001
6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464999
7-ethylsulfonyl-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464359
6-chloro-7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465207

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid?
The IUPAC name of 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid (CID 67401050) is 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid.
What is the SMILES notation for 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid?
The canonical SMILES for 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid is O=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12.
What is the InChIKey of 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid?
The InChIKey is LPLATLGYHWGMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF3N4O2/c28-19-14-22-25(32-15-19)23(26(36)37)21(24(33-22)17-5-4-6-18(13-17)27(29,30)31)16-34-11-7-20(8-12-34)35-9-2-1-3-10-35/h4-6,13-15,20H,1-3,7-12,16H2,(H,36,37).
What are the key properties of 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid?
7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid has a molecular weight of 577.45 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid is sourced from PubChem (CID 67401050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).