(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H14ClF5N4 — CID 174238621

IUPAC(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(CCc2c(F)cccc2F)c2c(ccc(C(F)(F)F)c2Cl)-n2cnnc21
InChIInChI=1S/C20H14ClF5N4/c1-10-19-29-27-9-30(19)16-8-6-12(20(24,25)26)18(21)17(16)15(28-10)7-5-11-13(22)3-2-4-14(11)23/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1
InChIKeyMBFKIAFJPWOBHA-JTQLQIEISA-N
MW440.80 g/mol
LogP5.71
Rot. Bonds3

About (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 174238621) has the molecular formula C20H14ClF5N4 and a molecular weight of 440.80 g/mol. Its IUPAC name is (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID174238621
Molecular FormulaC20H14ClF5N4
Molecular Weight440.80 g/mol
Exact Mass440.08
IUPAC Name(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(CCc2c(F)cccc2F)c2c(ccc(C(F)(F)F)c2Cl)-n2cnnc21
InChIInChI=1S/C20H14ClF5N4/c1-10-19-29-27-9-30(19)16-8-6-12(20(24,25)26)18(21)17(16)15(28-10)7-5-11-13(22)3-2-4-14(11)23/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1
InChIKeyMBFKIAFJPWOBHA-JTQLQIEISA-N
XLogP5.71
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
CID 58837040
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
2-(3-chloropropyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 53434186
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
1-[7-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethanone
CID 162346357
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-iodo-4-methyl-4H-pyrimidine
CID 91488496
2-(2-chloro-6-fluorophenyl)-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)acetamide
CID 2471351
6-chloro-8-(2,6-difluorophenyl)-10-methyl-5-(trifluoromethyl)-1,4,9,12-tetrazatetracyclo[9.6.0.02,7.013,17]heptadeca-2,4,6,8,11,13(17)-hexaene
CID 175875256
3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 19847866

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 174238621) is (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C[C@@H]1N=C(CCc2c(F)cccc2F)c2c(ccc(C(F)(F)F)c2Cl)-n2cnnc21.
What is the InChIKey of (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is MBFKIAFJPWOBHA-JTQLQIEISA-N. The full InChI is InChI=1S/C20H14ClF5N4/c1-10-19-29-27-9-30(19)16-8-6-12(20(24,25)26)18(21)17(16)15(28-10)7-5-11-13(22)3-2-4-14(11)23/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 440.80 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-6-[2-(2,6-difluorophenyl)ethyl]-4-methyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 174238621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).