N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide

C29H29F3N4O4 — CID 153306424

IUPACN-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2CC2CCC3N2C(=O)C(C)(C)C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29F3N4O4/c1-28(2,3)27(38)35-18-8-10-20(35)24-21(13-18)36(33-25(24)29(30,31)32)19-7-5-6-16(12-19)26(37)34(4)17-9-11-22-23(14-17)40-15-39-22/h5-7,9,11-12,14,18,20H,8,10,13,15H2,1-4H3
InChIKeyARNKNWGVUQYWST-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.53
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide

N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide (PubChem CID 153306424) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
PubChem CID153306424
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2CC2CCC3N2C(=O)C(C)(C)C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29F3N4O4/c1-28(2,3)27(38)35-18-8-10-20(35)24-21(13-18)36(33-25(24)29(30,31)32)19-7-5-6-16(12-19)26(37)34(4)17-9-11-22-23(14-17)40-15-39-22/h5-7,9,11-12,14,18,20H,8,10,13,15H2,1-4H3
InChIKeyARNKNWGVUQYWST-UHFFFAOYSA-N
XLogP5.53
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid
CID 142428831
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587
methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
CID 153306406
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate
CID 142428924
N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
CID 142428758
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428953
ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate
CID 142428721
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(trifluoromethyl)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 142428743

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide (CID 153306424) is N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2CC2CCC3N2C(=O)C(C)(C)C)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide?
The InChIKey is ARNKNWGVUQYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-28(2,3)27(38)35-18-8-10-20(35)24-21(13-18)36(33-25(24)29(30,31)32)19-7-5-6-16(12-19)26(37)34(4)17-9-11-22-23(14-17)40-15-39-22/h5-7,9,11-12,14,18,20H,8,10,13,15H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide?
N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide has a molecular weight of 554.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide is sourced from PubChem (CID 153306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).