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

C35H25F3N2O2 — CID 25226880

IUPAC6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H25F3N2O2/c36-35(37,38)31-11-5-10-30-32(28(21-40-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)20-39-29-15-14-24-18-27(34(41)42)13-12-25(24)19-29/h1-15,17-19,21,39H,16,20H2,(H,41,42)
InChIKeyVLDAOHHABXPAEE-UHFFFAOYSA-N
MW562.59 g/mol
LogP8.97
Rot. Bonds7

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

6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid (PubChem CID 25226880) has the molecular formula C35H25F3N2O2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
PubChem CID25226880
Molecular FormulaC35H25F3N2O2
Molecular Weight562.59 g/mol
Exact Mass562.19
IUPAC Name6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1
InChIInChI=1S/C35H25F3N2O2/c36-35(37,38)31-11-5-10-30-32(28(21-40-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)20-39-29-15-14-24-18-27(34(41)42)13-12-25(24)19-29/h1-15,17-19,21,39H,16,20H2,(H,41,42)
InChIKeyVLDAOHHABXPAEE-UHFFFAOYSA-N
XLogP8.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid (CID 25226880) is 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc2c1.
What is the InChIKey of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
The InChIKey is VLDAOHHABXPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N2O2/c36-35(37,38)31-11-5-10-30-32(28(21-40-33(30)31)16-22-6-2-1-3-7-22)26-9-4-8-23(17-26)20-39-29-15-14-24-18-27(34(41)42)13-12-25(24)19-29/h1-15,17-19,21,39H,16,20H2,(H,41,42).
What are the key properties of 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid?
6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 8.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 25226880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).