1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one

C22H24F3N3O — CID 167300242

IUPAC1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C22H24F3N3O/c1-27-20-8-5-18(14-15(20)2-9-21(27)29)26-17-3-6-19(7-4-17)28-12-10-16(11-13-28)22(23,24)25/h3-8,14,16,26H,2,9-13H2,1H3
InChIKeyKDVRYIBHBZRWFU-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.12
Rot. Bonds3

About 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one

1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one (PubChem CID 167300242) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
PubChem CID167300242
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C22H24F3N3O/c1-27-20-8-5-18(14-15(20)2-9-21(27)29)26-17-3-6-19(7-4-17)28-12-10-16(11-13-28)22(23,24)25/h3-8,14,16,26H,2,9-13H2,1H3
InChIKeyKDVRYIBHBZRWFU-UHFFFAOYSA-N
XLogP5.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
1-methyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133453952
1-methyl-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]indazol-5-amine
CID 167300671
7-[4-(4-hydroxypiperidin-1-yl)anilino]-1-methyl-3,4-dihydro-1,6-naphthyridin-2-one
CID 22124813
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
4-methyl-7-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]-1,4-benzoxazin-3-one
CID 167300192
3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
CID 167300693
3-(2-oxopyrrolidin-1-yl)-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]propanamide
CID 166062263
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one (CID 167300242) is 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc21.
What is the InChIKey of 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one?
The InChIKey is KDVRYIBHBZRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-27-20-8-5-18(14-15(20)2-9-21(27)29)26-17-3-6-19(7-4-17)28-12-10-16(11-13-28)22(23,24)25/h3-8,14,16,26H,2,9-13H2,1H3.
What are the key properties of 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one?
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one has a molecular weight of 403.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 167300242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).