4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid

C23H22F3N3O2 — CID 1179437

IUPAC4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC1CCN(c2ccc(Nc3c(C(=O)O)cnc4c(C(F)(F)F)cccc34)cc2)CC1
InChIInChI=1S/C23H22F3N3O2/c1-14-9-11-29(12-10-14)16-7-5-15(6-8-16)28-20-17-3-2-4-19(23(24,25)26)21(17)27-13-18(20)22(30)31/h2-8,13-14H,9-12H2,1H3,(H,27,28)(H,30,31)
InChIKeySZVSXDMZDKCFHK-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.93
Rot. Bonds4

About 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid

4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 1179437) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID1179437
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCC1CCN(c2ccc(Nc3c(C(=O)O)cnc4c(C(F)(F)F)cccc34)cc2)CC1
InChIInChI=1S/C23H22F3N3O2/c1-14-9-11-29(12-10-14)16-7-5-15(6-8-16)28-20-17-3-2-4-19(23(24,25)26)21(17)27-13-18(20)22(30)31/h2-8,13-14H,9-12H2,1H3,(H,27,28)(H,30,31)
InChIKeySZVSXDMZDKCFHK-UHFFFAOYSA-N
XLogP5.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Floctafenine
CID 3360
Pf-05105679
CID 60195662
Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
2-{3-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648477
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Propanoic Acid
CID 23648481
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyridine-3-carboxylic acid
CID 141522688
AMPD2 inhibitor 1
CID 91970654
AMPD2 Inhibitor
CID 91970656
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 1179437) is 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid is CC1CCN(c2ccc(Nc3c(C(=O)O)cnc4c(C(F)(F)F)cccc34)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is SZVSXDMZDKCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-14-9-11-29(12-10-14)16-7-5-15(6-8-16)28-20-17-3-2-4-19(23(24,25)26)21(17)27-13-18(20)22(30)31/h2-8,13-14H,9-12H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 1179437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).