N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H22F3N5O3 — CID 162566607

IUPACN-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3c(c2)OCCO3)CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H22F3N5O3/c1-29-7-6-15(26-20(31)13-2-5-18-19(10-13)33-9-8-32-18)12-30(29)21-27-16-4-3-14(22(23,24)25)11-17(16)28-21/h2-5,10-11,15H,6-9,12H2,1H3,(H,26,31)(H,27,28)
InChIKeyRQCWISFJOHMDFX-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.21
Rot. Bonds3

About N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 162566607) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID162566607
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3c(c2)OCCO3)CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H22F3N5O3/c1-29-7-6-15(26-20(31)13-2-5-18-19(10-13)33-9-8-32-18)12-30(29)21-27-16-4-3-14(22(23,24)25)11-17(16)28-21/h2-5,10-11,15H,6-9,12H2,1H3,(H,26,31)(H,27,28)
InChIKeyRQCWISFJOHMDFX-UHFFFAOYSA-N
XLogP3.21
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 68725643
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
3-methyl-N-(3-morpholin-4-ylpropyl)-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 21101111
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 68981094

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 162566607) is N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN1CCC(NC(=O)c2ccc3c(c2)OCCO3)CN1c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RQCWISFJOHMDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-29-7-6-15(26-20(31)13-2-5-18-19(10-13)33-9-8-32-18)12-30(29)21-27-16-4-3-14(22(23,24)25)11-17(16)28-21/h2-5,10-11,15H,6-9,12H2,1H3,(H,26,31)(H,27,28).
What are the key properties of N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]diazinan-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 162566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).