piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C24H25F3N2O — CID 170341178

IUPACpiperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CCNCC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C24H25F3N2O/c25-24(26,27)19-4-1-15(2-5-19)17-3-6-20-18-9-12-29(22(14-18)21(20)13-17)23(30)16-7-10-28-11-8-16/h1-6,13,16,18,22,28H,7-12,14H2
InChIKeyBQMRZUNXJBVHDX-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.13
Rot. Bonds2

About piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170341178) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Namepiperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170341178
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Namepiperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CCNCC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C24H25F3N2O/c25-24(26,27)19-4-1-15(2-5-19)17-3-6-20-18-9-12-29(22(14-18)21(20)13-17)23(30)16-7-10-28-11-8-16/h1-6,13,16,18,22,28H,7-12,14H2
InChIKeyBQMRZUNXJBVHDX-UHFFFAOYSA-N
XLogP5.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)pent-4-enamide
CID 44415973
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)pent-4-enamide
CID 44447426
[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734572
[(1S,3R)-3-[(4-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734573
[(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734581
[(1S,3R)-3-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734685
6-[4-(Trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 44825884
US20250387403, Example Table1.36
CID 165413175
[1-(2-Hydroxyethyl)piperidin-4-yl]-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 170341190
4-(Diethylamino)-N-(2-phenyl-2,3-dihydro-1H-inden-1-yl)butanimidic acid--hydrogen chloride (1/1)
CID 115647
1-Indanamine, N-(2-dimethylaminobutyryl)-2-phenyl-
CID 115654
1-(2,3-dihydro-1H-inden-2-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 172436287

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170341178) is piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(C1CCNCC1)N1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is BQMRZUNXJBVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O/c25-24(26,27)19-4-1-15(2-5-19)17-3-6-20-18-9-12-29(22(14-18)21(20)13-17)23(30)16-7-10-28-11-8-16/h1-6,13,16,18,22,28H,7-12,14H2.
What are the key properties of piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 414.47 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 170341178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).