[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone

C39H42F4N4O3 — CID 162621763

IUPAC[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone
SMILESCN1CCC(C(=O)c2cccc(Nc3ccccc3F)c2)CC1.CN1CCC(C(=O)c2cccc(Nc3ccccc3OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O2.C19H21FN2O/c1-25-11-9-14(10-12-25)19(26)15-5-4-6-16(13-15)24-17-7-2-3-8-18(17)27-20(21,22)23;1-22-11-9-14(10-12-22)19(23)15-5-4-6-16(13-15)21-18-8-3-2-7-17(18)20/h2-8,13-14,24H,9-12H2,1H3;2-8,13-14,21H,9-12H2,1H3
InChIKeyHMFSMTNDENIIFZ-UHFFFAOYSA-N
MW690.78 g/mol
LogP8.95
Rot. Bonds9

About [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone

[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone (PubChem CID 162621763) has the molecular formula C39H42F4N4O3 and a molecular weight of 690.78 g/mol. Its IUPAC name is [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone.

Molecular Properties

Compound Name[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone
PubChem CID162621763
Molecular FormulaC39H42F4N4O3
Molecular Weight690.78 g/mol
Exact Mass690.32
IUPAC Name[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone
SMILESCN1CCC(C(=O)c2cccc(Nc3ccccc3F)c2)CC1.CN1CCC(C(=O)c2cccc(Nc3ccccc3OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O2.C19H21FN2O/c1-25-11-9-14(10-12-25)19(26)15-5-4-6-16(13-15)24-17-7-2-3-8-18(17)27-20(21,22)23;1-22-11-9-14(10-12-22)19(23)15-5-4-6-16(13-15)21-18-8-3-2-7-17(18)20/h2-8,13-14,24H,9-12H2,1H3;2-8,13-14,21H,9-12H2,1H3
InChIKeyHMFSMTNDENIIFZ-UHFFFAOYSA-N
XLogP8.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone with MolForge

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Related Compounds

[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
4-[2-(trifluoromethoxy)anilino]benzoic acid
CID 62232189
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
[3-(butoxyamino)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 87797066
1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide
CID 70198082
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid
CID 87796576

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone?
The IUPAC name of [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone (CID 162621763) is [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone.
What is the SMILES notation for [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone?
The canonical SMILES for [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone is CN1CCC(C(=O)c2cccc(Nc3ccccc3F)c2)CC1.CN1CCC(C(=O)c2cccc(Nc3ccccc3OC(F)(F)F)c2)CC1.
What is the InChIKey of [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone?
The InChIKey is HMFSMTNDENIIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C19H21FN2O/c1-25-11-9-14(10-12-25)19(26)15-5-4-6-16(13-15)24-17-7-2-3-8-18(17)27-20(21,22)23;1-22-11-9-14(10-12-22)19(23)15-5-4-6-16(13-15)21-18-8-3-2-7-17(18)20/h2-8,13-14,24H,9-12H2,1H3;2-8,13-14,21H,9-12H2,1H3.
What are the key properties of [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone?
[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone has a molecular weight of 690.78 g/mol, XLogP of 8.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone is sourced from PubChem (CID 162621763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).