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

C35H25F3N2O2 — CID 25225010

IUPAC5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C35H25F3N2O2/c36-35(37,38)30-16-6-15-29-32(25(21-40-33(29)30)18-22-8-2-1-3-9-22)24-11-4-10-23(19-24)20-39-31-17-7-12-26-27(31)13-5-14-28(26)34(41)42/h1-17,19,21,39H,18,20H2,(H,41,42)
InChIKeyKJPPQVNZYDPQRM-UHFFFAOYSA-N
MW562.59 g/mol
LogP8.97
Rot. Bonds7

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

5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (PubChem CID 25225010) has the molecular formula C35H25F3N2O2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
PubChem CID25225010
Molecular FormulaC35H25F3N2O2
Molecular Weight562.59 g/mol
Exact Mass562.19
IUPAC Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C35H25F3N2O2/c36-35(37,38)30-16-6-15-29-32(25(21-40-33(29)30)18-22-8-2-1-3-9-22)24-11-4-10-23(19-24)20-39-31-17-7-12-26-27(31)13-5-14-28(26)34(41)42/h1-17,19,21,39H,18,20H2,(H,41,42)
InChIKeyKJPPQVNZYDPQRM-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 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (CID 25225010) is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The InChIKey is KJPPQVNZYDPQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N2O2/c36-35(37,38)30-16-6-15-29-32(25(21-40-33(29)30)18-22-8-2-1-3-9-22)24-11-4-10-23(19-24)20-39-31-17-7-12-26-27(31)13-5-14-28(26)34(41)42/h1-17,19,21,39H,18,20H2,(H,41,42).
What are the key properties of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-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 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 25225010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).