1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

C22H19F4N3O — CID 56546497

IUPAC1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C22H19F4N3O/c23-16-4-5-18-19(12-28-20(18)11-16)14-6-8-29(9-7-14)21(30)13-27-17-3-1-2-15(10-17)22(24,25)26/h1-6,10-12,27-28H,7-9,13H2
InChIKeyKTALYVICHFWPDA-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 56546497) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID56546497
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C22H19F4N3O/c23-16-4-5-18-19(12-28-20(18)11-16)14-6-8-29(9-7-14)21(30)13-27-17-3-1-2-15(10-17)22(24,25)26/h1-6,10-12,27-28H,7-9,13H2
InChIKeyKTALYVICHFWPDA-UHFFFAOYSA-N
XLogP5.05
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55727952
4-(6-fluoro-1H-indol-3-yl)-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 113087048
N-[3-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]propanamide
CID 55849171
2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 55733477
3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 55730680
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfanylpropan-1-one
CID 56815883
(2-chlorophenyl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113087028
4-butoxy-N-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]benzamide
CID 60516358
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 75452399
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 60516414
6-fluoro-3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55848383
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 55730517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (CID 56546497) is 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is O=C(CNc1cccc(C(F)(F)F)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is KTALYVICHFWPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c23-16-4-5-18-19(12-28-20(18)11-16)14-6-8-29(9-7-14)21(30)13-27-17-3-1-2-15(10-17)22(24,25)26/h1-6,10-12,27-28H,7-9,13H2.
What are the key properties of 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 417.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 56546497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).