4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid

C32H26F3N3O2 — CID 25226506

IUPAC4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cncc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H26F3N3O2/c1-19-12-28(20(2)11-26(19)31(39)40)37-16-22-14-23(17-36-15-22)29-24(13-21-7-4-3-5-8-21)18-38-30-25(29)9-6-10-27(30)32(33,34)35/h3-12,14-15,17-18,37H,13,16H2,1-2H3,(H,39,40)
InChIKeyPEKXNLDMPIHIIM-UHFFFAOYSA-N
MW541.57 g/mol
LogP7.83
Rot. Bonds7

About 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid

4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid (PubChem CID 25226506) has the molecular formula C32H26F3N3O2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid
PubChem CID25226506
Molecular FormulaC32H26F3N3O2
Molecular Weight541.57 g/mol
Exact Mass541.20
IUPAC Name4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1NCc1cncc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H26F3N3O2/c1-19-12-28(20(2)11-26(19)31(39)40)37-16-22-14-23(17-36-15-22)29-24(13-21-7-4-3-5-8-21)18-38-30-25(29)9-6-10-27(30)32(33,34)35/h3-12,14-15,17-18,37H,13,16H2,1-2H3,(H,39,40)
InChIKeyPEKXNLDMPIHIIM-UHFFFAOYSA-N
XLogP7.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid?
The IUPAC name of 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid (CID 25226506) is 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)cc1NCc1cncc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid?
The InChIKey is PEKXNLDMPIHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O2/c1-19-12-28(20(2)11-26(19)31(39)40)37-16-22-14-23(17-36-15-22)29-24(13-21-7-4-3-5-8-21)18-38-30-25(29)9-6-10-27(30)32(33,34)35/h3-12,14-15,17-18,37H,13,16H2,1-2H3,(H,39,40).
What are the key properties of 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid?
4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid has a molecular weight of 541.57 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]-2,5-dimethylbenzoic acid is sourced from PubChem (CID 25226506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).