2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine

C24H23F6N3O2 — CID 143784375

IUPAC2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine
SMILESCC1CCCCN1c1ccc(C2=NC(c3ccccc3OC(F)(F)F)=NCCO2)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N3O2/c1-15-6-4-5-12-33(15)19-10-9-16(14-18(19)23(25,26)27)22-32-21(31-11-13-34-22)17-7-2-3-8-20(17)35-24(28,29)30/h2-3,7-10,14-15H,4-6,11-13H2,1H3
InChIKeyMCKVEGFPEUCUSV-UHFFFAOYSA-N
MW499.46 g/mol
LogP6.21
Rot. Bonds4

About 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine

2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine (PubChem CID 143784375) has the molecular formula C24H23F6N3O2 and a molecular weight of 499.46 g/mol. Its IUPAC name is 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine.

Molecular Properties

Compound Name2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine
PubChem CID143784375
Molecular FormulaC24H23F6N3O2
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC Name2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine
SMILESCC1CCCCN1c1ccc(C2=NC(c3ccccc3OC(F)(F)F)=NCCO2)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N3O2/c1-15-6-4-5-12-33(15)19-10-9-16(14-18(19)23(25,26)27)22-32-21(31-11-13-34-22)17-7-2-3-8-20(17)35-24(28,29)30/h2-3,7-10,14-15H,4-6,11-13H2,1H3
InChIKeyMCKVEGFPEUCUSV-UHFFFAOYSA-N
XLogP6.21
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4H-(1,4)Oxazino(4,3-a)(1,4)benzodiazepine, 1,2,4a,5-tetrahydro-10-methoxy-7-phenyl-
CID 3058335
1-[2-methyl-4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]phenyl]piperidine
CID 71017369
4-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 89191299
2-methyl-1-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]piperidine
CID 89191322
N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181758
N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181775
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
CID 143784340
methyl 4-piperidin-1-yl-N-[1-[2-(trifluoromethoxy)phenyl]ethenyl]benzenecarboximidate
CID 143784345
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine
CID 143784377
N-[1-(3-methyl-4-morpholin-4-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 143784384
6-[4-(2-Methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-3,5-diazabicyclo[6.2.0]deca-3,5-diene
CID 164113701
N-(4-fluoro-3-methylphenyl)-1-(2-methoxy-4-morpholin-4-ylphenyl)methanimine
CID 126234636

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine?
The IUPAC name of 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine (CID 143784375) is 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine.
What is the SMILES notation for 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine?
The canonical SMILES for 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine is CC1CCCCN1c1ccc(C2=NC(c3ccccc3OC(F)(F)F)=NCCO2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine?
The InChIKey is MCKVEGFPEUCUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O2/c1-15-6-4-5-12-33(15)19-10-9-16(14-18(19)23(25,26)27)22-32-21(31-11-13-34-22)17-7-2-3-8-20(17)35-24(28,29)30/h2-3,7-10,14-15H,4-6,11-13H2,1H3.
What are the key properties of 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine?
2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine has a molecular weight of 499.46 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-1,3,5-oxadiazepine is sourced from PubChem (CID 143784375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).