4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C20H22F4N2O4 — CID 167877426

IUPAC4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(F)(CNCc2cc3ccccc3cn2)CC1
InChIInChI=1S/C18H21FN2O2.C2HF3O2/c19-18(7-5-13(6-8-18)17(22)23)12-20-11-16-9-14-3-1-2-4-15(14)10-21-16;3-2(4,5)1(6)7/h1-4,9-10,13,20H,5-8,11-12H2,(H,22,23);(H,6,7)
InChIKeyDZWVERLZEPBOKX-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.94
Rot. Bonds5

About 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167877426) has the molecular formula C20H22F4N2O4 and a molecular weight of 430.40 g/mol. Its IUPAC name is 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167877426
Molecular FormulaC20H22F4N2O4
Molecular Weight430.40 g/mol
Exact Mass430.15
IUPAC Name4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(F)(CNCc2cc3ccccc3cn2)CC1
InChIInChI=1S/C18H21FN2O2.C2HF3O2/c19-18(7-5-13(6-8-18)17(22)23)12-20-11-16-9-14-3-1-2-4-15(14)10-21-16;3-2(4,5)1(6)7/h1-4,9-10,13,20H,5-8,11-12H2,(H,22,23);(H,6,7)
InChIKeyDZWVERLZEPBOKX-UHFFFAOYSA-N
XLogP3.94
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Lcq908
CID 53387035
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467
4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid
CID 9924539
[7-({3-[(Pyridin-2-ylmethyl)-amino]-propionylamino}-methyl)-6,9-dihydro-5H-benzocyclohepten-5-yl]-acetic acid
CID 22594355
2-(5-((3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenyl)methylamino)naphthalen-1-yl)acetic acid
CID 24936147
5-[3-[8-(Trifluoromethyl)-4-quinolyl]benzylamino]naphthalene-1-acetic acid
CID 24936148
2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
trans-(1S,2S)-2-[4-[4-[[cyclobutanecarbonyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 91800546
7-[4-(Quinolin-3-ylmethyl)phenyl]heptanoic acid
CID 10360337
(E)-2-(5-Fluoro-1-(quinolin-8-ylmethylene)-1H-inden-3-yl)ethanoicacid
CID 25034412
US10172814, Example 215
CID 121417028
US10172814, Example 206
CID 121417031

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167877426) is 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCC(F)(CNCc2cc3ccccc3cn2)CC1.
What is the InChIKey of 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DZWVERLZEPBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2.C2HF3O2/c19-18(7-5-13(6-8-18)17(22)23)12-20-11-16-9-14-3-1-2-4-15(14)10-21-16;3-2(4,5)1(6)7/h1-4,9-10,13,20H,5-8,11-12H2,(H,22,23);(H,6,7).
What are the key properties of 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167877426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).