N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide

C25H29F3N4O2 — CID 9424932

IUPACN-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc(C(F)(F)F)cc4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H29F3N4O2/c1-30-10-8-20(9-11-30)31-13-16-12-18(15-31)23-21(6-7-22(33)32(23)14-16)29-24(34)17-2-4-19(5-3-17)25(26,27)28/h2-7,16,18,20H,8-15H2,1H3,(H,29,34)/t16-,18+/m0/s1
InChIKeyJYKIIMJJHNHWGO-FUHWJXTLSA-N
MW474.53 g/mol
LogP3.63
Rot. Bonds3

About N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide

N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 9424932) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID9424932
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC NameN-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide
SMILESCN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc(C(F)(F)F)cc4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H29F3N4O2/c1-30-10-8-20(9-11-30)31-13-16-12-18(15-31)23-21(6-7-22(33)32(23)14-16)29-24(34)17-2-4-19(5-3-17)25(26,27)28/h2-7,16,18,20H,8-15H2,1H3,(H,29,34)/t16-,18+/m0/s1
InChIKeyJYKIIMJJHNHWGO-FUHWJXTLSA-N
XLogP3.63
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]pyridine-2-carboxamide
CID 9424594
N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]furan-2-carboxamide
CID 85006838
N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-2-methylsulfanylacetamide
CID 74579423
N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]naphthalene-2-carboxamide
CID 85006860
1-(3-fluorophenyl)-3-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]urea
CID 9424598
4-methyl-N-[(1S,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
CID 163120313
1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-(3-fluorophenyl)urea
CID 163069152
(1R,9S)-11-(1-methylpiperidin-4-yl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682618
3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579336
N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
CID 78452079
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
N-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzamide
CID 9424587

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide (CID 9424932) is N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide is CN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc(C(F)(F)F)cc4)ccc(=O)n2C3)CC1.
What is the InChIKey of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is JYKIIMJJHNHWGO-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-30-10-8-20(9-11-30)31-13-16-12-18(15-31)23-21(6-7-22(33)32(23)14-16)29-24(34)17-2-4-19(5-3-17)25(26,27)28/h2-7,16,18,20H,8-15H2,1H3,(H,29,34)/t16-,18+/m0/s1.
What are the key properties of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide?
N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 474.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 9424932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).