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

C21H14ClF5N4 — CID 175875256

IUPAC6-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
SMILESCC1N=C(c2c(F)cccc2F)c2c(cnc(C(F)(F)F)c2Cl)-n2c1nc1c2CCC1
InChIInChI=1S/C21H14ClF5N4/c1-9-20-30-12-6-3-7-13(12)31(20)14-8-28-19(21(25,26)27)17(22)16(14)18(29-9)15-10(23)4-2-5-11(15)24/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyOMBYDOBDGZMYLJ-UHFFFAOYSA-N
MW452.81 g/mol
LogP5.62
Rot. Bonds1

About 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

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 (PubChem CID 175875256) has the molecular formula C21H14ClF5N4 and a molecular weight of 452.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID175875256
Molecular FormulaC21H14ClF5N4
Molecular Weight452.81 g/mol
Exact Mass452.08
IUPAC Name6-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
SMILESCC1N=C(c2c(F)cccc2F)c2c(cnc(C(F)(F)F)c2Cl)-n2c1nc1c2CCC1
InChIInChI=1S/C21H14ClF5N4/c1-9-20-30-12-6-3-7-13(12)31(20)14-8-28-19(21(25,26)27)17(22)16(14)18(29-9)15-10(23)4-2-5-11(15)24/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyOMBYDOBDGZMYLJ-UHFFFAOYSA-N
XLogP5.62
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 157286267
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175585439
(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452192
(7'S)-9'-(2,6-difluorophenyl)-3',7'-dimethylspiro[1,3-dioxole-2,15'-18-thia-2,4,5,8-tetrazatetracyclo[8.8.0.02,6.011,17]octadeca-1(10),3,5,8,11(17)-pentaene]
CID 171616849
1-(2-chloro-6-fluorophenyl)-1-[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]urea
CID 22156182
1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolidine
CID 71651474
[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162469211
(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
4-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100560606
1-[(2,3-difluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626506
3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
CID 155623822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1N=C(c2c(F)cccc2F)c2c(cnc(C(F)(F)F)c2Cl)-n2c1nc1c2CCC1.
What is the InChIKey of 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?
The InChIKey is OMBYDOBDGZMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF5N4/c1-9-20-30-12-6-3-7-13(12)31(20)14-8-28-19(21(25,26)27)17(22)16(14)18(29-9)15-10(23)4-2-5-11(15)24/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 452.81 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175875256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).