4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol

C23H24ClF3N4O — CID 135485617

IUPAC4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol
SMILESCC1CC(C)CN(Cc2cc(Cl)cc(Nc3ccnc4cc(C(F)(F)F)cnc34)c2O)C1
InChIInChI=1S/C23H24ClF3N4O/c1-13-5-14(2)11-31(10-13)12-15-6-17(24)8-20(22(15)32)30-18-3-4-28-19-7-16(23(25,26)27)9-29-21(18)19/h3-4,6-9,13-14,32H,5,10-12H2,1-2H3,(H,28,30)
InChIKeyMRNUEXBTTPXYCK-UHFFFAOYSA-N
MW464.92 g/mol
LogP6.23
Rot. Bonds4

About 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol

4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol (PubChem CID 135485617) has the molecular formula C23H24ClF3N4O and a molecular weight of 464.92 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol
PubChem CID135485617
Molecular FormulaC23H24ClF3N4O
Molecular Weight464.92 g/mol
Exact Mass464.16
IUPAC Name4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol
SMILESCC1CC(C)CN(Cc2cc(Cl)cc(Nc3ccnc4cc(C(F)(F)F)cnc34)c2O)C1
InChIInChI=1S/C23H24ClF3N4O/c1-13-5-14(2)11-31(10-13)12-15-6-17(24)8-20(22(15)32)30-18-3-4-28-19-7-16(23(25,26)27)9-29-21(18)19/h3-4,6-9,13-14,32H,5,10-12H2,1-2H3,(H,28,30)
InChIKeyMRNUEXBTTPXYCK-UHFFFAOYSA-N
XLogP6.23
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 135546135
8-bromo-3-(trifluoromethyl)-1,5-naphthyridine
CID 15654587
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82975162
2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10414960
3-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 95853010
6-[(3,5-dimethylpiperidin-1-yl)methyl]pyridin-3-ol
CID 82975085
3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974860
2-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]amino]-4-chlorophenol
CID 28847177
4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 79015530
N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide
CID 171074310
butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane
CID 171074459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol (CID 135485617) is 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol is CC1CC(C)CN(Cc2cc(Cl)cc(Nc3ccnc4cc(C(F)(F)F)cnc34)c2O)C1.
What is the InChIKey of 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol?
The InChIKey is MRNUEXBTTPXYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O/c1-13-5-14(2)11-31(10-13)12-15-6-17(24)8-20(22(15)32)30-18-3-4-28-19-7-16(23(25,26)27)9-29-21(18)19/h3-4,6-9,13-14,32H,5,10-12H2,1-2H3,(H,28,30).
What are the key properties of 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol?
4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol has a molecular weight of 464.92 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol is sourced from PubChem (CID 135485617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).