[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C22H19ClF3N5O — CID 118949797

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncc[nH]2)c2c(n1)C1CCCC(C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H19ClF3N5O/c1-11-29-18-14(19(30-11)20-27-8-9-28-20)10-12-4-2-7-16(18)31(12)21(32)13-5-3-6-15(17(13)23)22(24,25)26/h3,5-6,8-9,12,16H,2,4,7,10H2,1H3,(H,27,28)
InChIKeyUWCVMRIYPVGXIW-UHFFFAOYSA-N
MW461.88 g/mol
LogP5.14
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949797) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949797
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncc[nH]2)c2c(n1)C1CCCC(C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H19ClF3N5O/c1-11-29-18-14(19(30-11)20-27-8-9-28-20)10-12-4-2-7-16(18)31(12)21(32)13-5-3-6-15(17(13)23)22(24,25)26/h3,5-6,8-9,12,16H,2,4,7,10H2,1H3,(H,27,28)
InChIKeyUWCVMRIYPVGXIW-UHFFFAOYSA-N
XLogP5.14
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949797) is [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ncc[nH]2)c2c(n1)C1CCCC(C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is UWCVMRIYPVGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c1-11-29-18-14(19(30-11)20-27-8-9-28-20)10-12-4-2-7-16(18)31(12)21(32)13-5-3-6-15(17(13)23)22(24,25)26/h3,5-6,8-9,12,16H,2,4,7,10H2,1H3,(H,27,28).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 461.88 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).