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

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

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 16090330
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467
{4-[({3-[3-Phenyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl} Acetic Acid
CID 23648468
2-(4-{[(3-{3-[Hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl}phenyl)amino]methyl}phenyl)acetic acid
CID 23648469
2-{4-[({3-[3-Cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648470
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472

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).