[5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C20H18ClF5N8O — CID 130341782

About [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 130341782) has the molecular formula C20H18ClF5N8O and a molecular weight of 516.86 g/mol. Its IUPAC name is [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 130341782
• Molecular Formula: C20H18ClF5N8O
• Molecular Weight: 516.86 g/mol
• Exact Mass: 516.12
• IUPAC Name: [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-n2ncnn2)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C20H18ClF5N8O/c1-11-5-19(22,23)9-33(16(11)8-29-18-27-6-12(7-28-18)20(24,25)26)17(35)14-4-13(21)2-3-15(14)34-31-10-30-32-34/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,27,28,29)/t11-,16?/m1/s1
• InChIKey: GHRIMFHYQKDFJH-ZVDHGWRTSA-N
• XLogP: 3.72
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.86
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 130341782) is [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-n2ncnn2)C1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is GHRIMFHYQKDFJH-ZVDHGWRTSA-N. The full InChI is InChI=1S/C20H18ClF5N8O/c1-11-5-19(22,23)9-33(16(11)8-29-18-27-6-12(7-28-18)20(24,25)26)17(35)14-4-13(21)2-3-15(14)34-31-10-30-32-34/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,27,28,29)/t11-,16?/m1/s1.

What are the key properties of [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

[5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 516.86 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130341782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).