3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid

C26H19F3N2O3 — CID 138503537

IUPAC3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)20-7-4-16(5-8-20)12-24(32)31-14-19-6-9-21(22-10-11-30-15-23(19)22)17-2-1-3-18(13-17)25(33)34/h1-11,13,15H,12,14H2,(H,31,32)(H,33,34)
InChIKeyIAJBSADDFLUYJH-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.48
Rot. Bonds6

About 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid

3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid (PubChem CID 138503537) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
PubChem CID138503537
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Name3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)20-7-4-16(5-8-20)12-24(32)31-14-19-6-9-21(22-10-11-30-15-23(19)22)17-2-1-3-18(13-17)25(33)34/h1-11,13,15H,12,14H2,(H,31,32)(H,33,34)
InChIKeyIAJBSADDFLUYJH-UHFFFAOYSA-N
XLogP5.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid with MolForge

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Related Compounds

Netarsudil
CID 66599893
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Isoquinoline-6-carboxylic acid
CID 22128831
AMPD2 inhibitor 1
CID 91970654
AMPD2 Inhibitor
CID 91970656
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoic acid
CID 81689703
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737336

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid (CID 138503537) is 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid is O=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12.
What is the InChIKey of 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The InChIKey is IAJBSADDFLUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c27-26(28,29)20-7-4-16(5-8-20)12-24(32)31-14-19-6-9-21(22-10-11-30-15-23(19)22)17-2-1-3-18(13-17)25(33)34/h1-11,13,15H,12,14H2,(H,31,32)(H,33,34).
What are the key properties of 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid has a molecular weight of 464.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 138503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).