5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine

C19H20F6N2O — CID 176921582

IUPAC5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine
SMILESFC(F)(F)Oc1ccc(N2CCC=C(C3CCNCC3)C=C2C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2O/c20-18(21,22)17-12-14(13-7-9-26-10-8-13)2-1-11-27(17)15-3-5-16(6-4-15)28-19(23,24)25/h2-6,12-13,26H,1,7-11H2
InChIKeySIYGSDYHRZWVFC-UHFFFAOYSA-N
MW406.37 g/mol
LogP5.17
Rot. Bonds3

About 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine

5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine (PubChem CID 176921582) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine.

Molecular Properties

Compound Name5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine
PubChem CID176921582
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine
SMILESFC(F)(F)Oc1ccc(N2CCC=C(C3CCNCC3)C=C2C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2O/c20-18(21,22)17-12-14(13-7-9-26-10-8-13)2-1-11-27(17)15-3-5-16(6-4-15)28-19(23,24)25/h2-6,12-13,26H,1,7-11H2
InChIKeySIYGSDYHRZWVFC-UHFFFAOYSA-N
XLogP5.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169122934
ethane;1-[6-(2-methoxyethyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyridin-4-yl]piperazine
CID 176922173
4-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine;hydrochloride
CID 169452686
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43607736
3-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]piperidine
CID 162686588
2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 66742759
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine;4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]phenol
CID 158919726
5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
CID 131730791
1-[4-(trifluoromethoxy)phenyl]pyrazolidine
CID 141290039
4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine?
The IUPAC name of 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine (CID 176921582) is 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine.
What is the SMILES notation for 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine?
The canonical SMILES for 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine is FC(F)(F)Oc1ccc(N2CCC=C(C3CCNCC3)C=C2C(F)(F)F)cc1.
What is the InChIKey of 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine?
The InChIKey is SIYGSDYHRZWVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c20-18(21,22)17-12-14(13-7-9-26-10-8-13)2-1-11-27(17)15-3-5-16(6-4-15)28-19(23,24)25/h2-6,12-13,26H,1,7-11H2.
What are the key properties of 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine?
5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine has a molecular weight of 406.37 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine is sourced from PubChem (CID 176921582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).