3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C20H16ClF3N4O — CID 118241238

IUPAC3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC(C)C(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C20H16ClF3N4O/c1-10-4-7-16-19(26-10)28-17(11(2)27-16)9-25-18(28)14-8-13(5-6-15(14)21)29-12(3)20(22,23)24/h4-9,12H,1-3H3
InChIKeyFIKHLSLWGLQSMJ-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.54
Rot. Bonds3

About 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241238) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241238
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC(C)C(F)(F)F)ccc4Cl)n3c2n1
InChIInChI=1S/C20H16ClF3N4O/c1-10-4-7-16-19(26-10)28-17(11(2)27-16)9-25-18(28)14-8-13(5-6-15(14)21)29-12(3)20(22,23)24/h4-9,12H,1-3H3
InChIKeyFIKHLSLWGLQSMJ-UHFFFAOYSA-N
XLogP5.54
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
CID 16736274
2-[[4-[[5-Chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
CID 70701995
7-[2-Chloro-4-(difluoromethoxy)phenyl]-3-(1-cyclobutylethyl)-2-ethylimidazo[4,5-b]pyridine
CID 10222981
6-chloro-2-(4-chloro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-3-amine
CID 137650941
N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11233080
2-(((1R,5S)-6-((3-chlorophenoxy)methyl)-3-aza-bicyclo[3.1.0]hexan-3-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 25050844
9-(2,5-Dichlorophenyl)-2-methoxy-6-methyl-7-(trifluoromethyl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42629822
8-(3,5-Dichloro-pyridin-4-ylmethoxy)-4-imidazol-1-yl-2-methyl-quinoline
CID 44191138
8-(3,5-Dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(2-methyl-imidazol-1-yl)-quinoline
CID 44191220
1-(3-(2-Chlorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438864
1-(3-(4-Chlorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438867
1-(3-(2-Chloro-6-fluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438898

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241238) is 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OC(C)C(F)(F)F)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is FIKHLSLWGLQSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-10-4-7-16-19(26-10)28-17(11(2)27-16)9-25-18(28)14-8-13(5-6-15(14)21)29-12(3)20(22,23)24/h4-9,12H,1-3H3.
What are the key properties of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 420.82 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).