6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid

C34H24F3N3O2 — CID 25226323

IUPAC6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C34H24F3N3O2/c35-34(36,37)30-8-4-7-29-31(27(20-40-32(29)30)13-21-5-2-1-3-6-21)26-14-22(17-38-19-26)18-39-28-12-11-23-15-25(33(41)42)10-9-24(23)16-28/h1-12,14-17,19-20,39H,13,18H2,(H,41,42)
InChIKeyRSZZWMJBXAGXNX-UHFFFAOYSA-N
MW563.58 g/mol
LogP8.37
Rot. Bonds7

About 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid

6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid (PubChem CID 25226323) has the molecular formula C34H24F3N3O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid
PubChem CID25226323
Molecular FormulaC34H24F3N3O2
Molecular Weight563.58 g/mol
Exact Mass563.18
IUPAC Name6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C34H24F3N3O2/c35-34(36,37)30-8-4-7-29-31(27(20-40-32(29)30)13-21-5-2-1-3-6-21)26-14-22(17-38-19-26)18-39-28-12-11-23-15-25(33(41)42)10-9-24(23)16-28/h1-12,14-17,19-20,39H,13,18H2,(H,41,42)
InChIKeyRSZZWMJBXAGXNX-UHFFFAOYSA-N
XLogP8.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid (CID 25226323) is 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1.
What is the InChIKey of 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid?
The InChIKey is RSZZWMJBXAGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O2/c35-34(36,37)30-8-4-7-29-31(27(20-40-32(29)30)13-21-5-2-1-3-6-21)26-14-22(17-38-19-26)18-39-28-12-11-23-15-25(33(41)42)10-9-24(23)16-28/h1-12,14-17,19-20,39H,13,18H2,(H,41,42).
What are the key properties of 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid?
6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 25226323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).