N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide

C23H17F3N6O — CID 157037222

IUPACN-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide
SMILESCn1cc2c3nc(NC(=O)Cc4ccccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H17F3N6O/c1-31-13-17-21-18(9-10-19(29-21)28-20(33)12-15-4-2-3-11-27-15)32(22(17)30-31)16-7-5-14(6-8-16)23(24,25)26/h2-11,13H,12H2,1H3,(H,28,29,33)
InChIKeyIOSVOHLKSZRJMA-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.51
Rot. Bonds4

About N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide

N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide (PubChem CID 157037222) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide
PubChem CID157037222
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC NameN-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide
SMILESCn1cc2c3nc(NC(=O)Cc4ccccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H17F3N6O/c1-31-13-17-21-18(9-10-19(29-21)28-20(33)12-15-4-2-3-11-27-15)32(22(17)30-31)16-7-5-14(6-8-16)23(24,25)26/h2-11,13H,12H2,1H3,(H,28,29,33)
InChIKeyIOSVOHLKSZRJMA-UHFFFAOYSA-N
XLogP4.51
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide (CID 157037222) is N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide is Cn1cc2c3nc(NC(=O)Cc4ccccn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide?
The InChIKey is IOSVOHLKSZRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-31-13-17-21-18(9-10-19(29-21)28-20(33)12-15-4-2-3-11-27-15)32(22(17)30-31)16-7-5-14(6-8-16)23(24,25)26/h2-11,13H,12H2,1H3,(H,28,29,33).
What are the key properties of N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide?
N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide has a molecular weight of 450.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 157037222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).