[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C22H21ClF3N7O — CID 162611863

About [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 162611863) has the molecular formula C22H21ClF3N7O and a molecular weight of 491.91 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
• PubChem CID: 162611863
• Molecular Formula: C22H21ClF3N7O
• Molecular Weight: 491.91 g/mol
• Exact Mass: 491.14
• IUPAC Name: [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
• SMILES: C[C@@H]1C2CC(C2)N(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H21ClF3N7O/c1-12-13-6-16(7-13)32(19(12)11-29-21-27-9-14(10-28-21)22(24,25)26)20(34)17-8-15(23)2-3-18(17)33-30-4-5-31-33/h2-5,8-10,12-13,16,19H,6-7,11H2,1H3,(H,27,28,29)/t12-,13?,16?,19?/m1/s1
• InChIKey: IRLHCQBYCXQBOZ-PITIGTSNSA-N
• XLogP: 4.08
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 162611863) is [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is C[C@@H]1C2CC(C2)N(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

The InChIKey is IRLHCQBYCXQBOZ-PITIGTSNSA-N. The full InChI is InChI=1S/C22H21ClF3N7O/c1-12-13-6-16(7-13)32(19(12)11-29-21-27-9-14(10-28-21)22(24,25)26)20(34)17-8-15(23)2-3-18(17)33-30-4-5-31-33/h2-5,8-10,12-13,16,19H,6-7,11H2,1H3,(H,27,28,29)/t12-,13?,16?,19?/m1/s1.

What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?

[5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 491.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(triazol-2-yl)phenyl]-[(4R)-4-methyl-3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 162611863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).