8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one

C27H25F3N4O2 — CID 58093773

IUPAC8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cccc(OC(F)(F)F)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H25F3N4O2/c1-34-13-10-18(11-14-34)17-5-7-21(8-6-17)32-25-24-20(9-12-31-26(24)35)16-23(33-25)19-3-2-4-22(15-19)36-27(28,29)30/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,31,35)(H,32,33)
InChIKeyYCLMPBMQPLMFBS-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.04
Rot. Bonds5

About 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one

8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one (PubChem CID 58093773) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one
PubChem CID58093773
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cccc(OC(F)(F)F)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H25F3N4O2/c1-34-13-10-18(11-14-34)17-5-7-21(8-6-17)32-25-24-20(9-12-31-26(24)35)16-23(33-25)19-3-2-4-22(15-19)36-27(28,29)30/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,31,35)(H,32,33)
InChIKeyYCLMPBMQPLMFBS-UHFFFAOYSA-N
XLogP6.04
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one (CID 58093773) is 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one is CN1CCC(c2ccc(Nc3nc(-c4cccc(OC(F)(F)F)c4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one?
The InChIKey is YCLMPBMQPLMFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-34-13-10-18(11-14-34)17-5-7-21(8-6-17)32-25-24-20(9-12-31-26(24)35)16-23(33-25)19-3-2-4-22(15-19)36-27(28,29)30/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one?
8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one has a molecular weight of 494.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).