2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde

C21H24F3N3O2 — CID 167300445

IUPAC2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
SMILESCNc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1OCC=O
InChIInChI=1S/C21H24F3N3O2/c1-25-19-7-4-17(14-20(19)29-13-12-28)26-16-2-5-18(6-3-16)27-10-8-15(9-11-27)21(22,23)24/h2-7,12,14-15,25-26H,8-11,13H2,1H3
InChIKeySSJQEXBDHPIRMC-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde

2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde (PubChem CID 167300445) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
PubChem CID167300445
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
SMILESCNc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1OCC=O
InChIInChI=1S/C21H24F3N3O2/c1-25-19-7-4-17(14-20(19)29-13-12-28)26-16-2-5-18(6-3-16)27-10-8-15(9-11-27)21(22,23)24/h2-7,12,14-15,25-26H,8-11,13H2,1H3
InChIKeySSJQEXBDHPIRMC-UHFFFAOYSA-N
XLogP4.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
CID 167300208
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine
CID 167300100
2-[5-[4-(3-methoxy-3-methylazetidin-1-yl)-2-methylanilino]-2-(methylamino)phenoxy]acetaldehyde
CID 167300720
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425
1-methyl-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]indazol-5-amine
CID 167300671
3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
CID 167300693
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde?
The IUPAC name of 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde (CID 167300445) is 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde?
The canonical SMILES for 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde is CNc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1OCC=O.
What is the InChIKey of 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde?
The InChIKey is SSJQEXBDHPIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-25-19-7-4-17(14-20(19)29-13-12-28)26-16-2-5-18(6-3-16)27-10-8-15(9-11-27)21(22,23)24/h2-7,12,14-15,25-26H,8-11,13H2,1H3.
What are the key properties of 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde?
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde has a molecular weight of 407.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde is sourced from PubChem (CID 167300445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).