2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

C26H29ClF3N7O2 — CID 137486340

IUPAC2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)nc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(CC(=O)N(C)C)C3)CC1
InChIInChI=1S/C26H29ClF3N7O2/c1-34(2)23(38)15-35-13-17-12-18(27)4-5-19(17)37-22(14-35)32-33-24(37)16-8-10-36(11-9-16)25-20(39-3)6-7-21(31-25)26(28,29)30/h4-7,12,16H,8-11,13-15H2,1-3H3
InChIKeyMRGXFIONRXFTEY-UHFFFAOYSA-N
MW564.01 g/mol
LogP4.13
Rot. Bonds5

About 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (PubChem CID 137486340) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
PubChem CID137486340
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(C(F)(F)F)nc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(CC(=O)N(C)C)C3)CC1
InChIInChI=1S/C26H29ClF3N7O2/c1-34(2)23(38)15-35-13-17-12-18(27)4-5-19(17)37-22(14-35)32-33-24(37)16-8-10-36(11-9-16)25-20(39-3)6-7-21(31-25)26(28,29)30/h4-7,12,16H,8-11,13-15H2,1-3H3
InChIKeyMRGXFIONRXFTEY-UHFFFAOYSA-N
XLogP4.13
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486039
2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
CID 137486450
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
CID 21064041
8-chloro-1-[2-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486301
2-[8-chloro-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
CID 137486793
8-chloro-1-[1-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485740
8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486020
8-chloro-1-[1-[6-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485781
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486191
8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485826
3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 137486428
2-[8-chloro-1-[6-(4-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
CID 167389574

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (CID 137486340) is 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is COc1ccc(C(F)(F)F)nc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(CC(=O)N(C)C)C3)CC1.
What is the InChIKey of 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The InChIKey is MRGXFIONRXFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-34(2)23(38)15-35-13-17-12-18(27)4-5-19(17)37-22(14-35)32-33-24(37)16-8-10-36(11-9-16)25-20(39-3)6-7-21(31-25)26(28,29)30/h4-7,12,16H,8-11,13-15H2,1-3H3.
What are the key properties of 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?
2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide has a molecular weight of 564.01 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 137486340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).