6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C20H16ClF3N6 — CID 166107122

IUPAC6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc3c4c(nc(Cl)nc42)CCC3)cc1
InChIInChI=1S/C20H16ClF3N6/c1-29-10-15(20(22,23)24)26-17(29)12-7-5-11(6-8-12)9-30-18-16-13(25-19(21)27-18)3-2-4-14(16)28-30/h5-8,10H,2-4,9H2,1H3
InChIKeyFWTKLKLCAFWZKE-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.44
Rot. Bonds3

About 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 166107122) has the molecular formula C20H16ClF3N6 and a molecular weight of 432.84 g/mol. Its IUPAC name is 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID166107122
Molecular FormulaC20H16ClF3N6
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC Name6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc3c4c(nc(Cl)nc42)CCC3)cc1
InChIInChI=1S/C20H16ClF3N6/c1-29-10-15(20(22,23)24)26-17(29)12-7-5-11(6-8-12)9-30-18-16-13(25-19(21)27-18)3-2-4-14(16)28-30/h5-8,10H,2-4,9H2,1H3
InChIKeyFWTKLKLCAFWZKE-UHFFFAOYSA-N
XLogP4.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 166107122) is 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc3c4c(nc(Cl)nc42)CCC3)cc1.
What is the InChIKey of 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is FWTKLKLCAFWZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6/c1-29-10-15(20(22,23)24)26-17(29)12-7-5-11(6-8-12)9-30-18-16-13(25-19(21)27-18)3-2-4-14(16)28-30/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 432.84 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 166107122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).