5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid

C34H24F3N3O2 — CID 25227071

IUPAC5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C34H24F3N3O2/c35-34(36,37)29-13-5-12-28-31(24(20-40-32(28)29)15-21-7-2-1-3-8-21)23-16-22(17-38-19-23)18-39-30-14-6-9-25-26(30)10-4-11-27(25)33(41)42/h1-14,16-17,19-20,39H,15,18H2,(H,41,42)
InChIKeyGRZGMPSEQDLXLY-UHFFFAOYSA-N
MW563.58 g/mol
LogP8.37
Rot. Bonds7

About 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid

5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid (PubChem CID 25227071) has the molecular formula C34H24F3N3O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid
PubChem CID25227071
Molecular FormulaC34H24F3N3O2
Molecular Weight563.58 g/mol
Exact Mass563.18
IUPAC Name5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C34H24F3N3O2/c35-34(36,37)29-13-5-12-28-31(24(20-40-32(28)29)15-21-7-2-1-3-8-21)23-16-22(17-38-19-23)18-39-30-14-6-9-25-26(30)10-4-11-27(25)33(41)42/h1-14,16-17,19-20,39H,15,18H2,(H,41,42)
InChIKeyGRZGMPSEQDLXLY-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 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid (CID 25227071) is 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(NCc3cncc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid?
The InChIKey is GRZGMPSEQDLXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O2/c35-34(36,37)29-13-5-12-28-31(24(20-40-32(28)29)15-21-7-2-1-3-8-21)23-16-22(17-38-19-23)18-39-30-14-6-9-25-26(30)10-4-11-27(25)33(41)42/h1-14,16-17,19-20,39H,15,18H2,(H,41,42).
What are the key properties of 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid?
5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-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 5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 25227071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).