[3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C23H23F4N5O2 — CID 139482344

About [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

[3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482344) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
• PubChem CID: 139482344
• Molecular Formula: C23H23F4N5O2
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.18
• IUPAC Name: [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CCN(C(=O)c2cc(OC(F)F)cc(C3CC3)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
• InChI: InChI=1S/C23H23F4N5O2/c1-12-4-5-31(10-17(12)19-9-18(20(24)25)30-23-28-11-29-32(19)23)21(33)15-6-14(13-2-3-13)7-16(8-15)34-22(26)27/h6-9,11-13,17,20,22H,2-5,10H2,1H3/t12-,17-/m1/s1
• InChIKey: JGYFJHXUOQVMJQ-SJKOYZFVSA-N
• XLogP: 4.81
• TPSA: 72.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?

The IUPAC name of [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482344) is [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?

The canonical SMILES for [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2cc(OC(F)F)cc(C3CC3)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12.

What is the InChIKey of [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?

The InChIKey is JGYFJHXUOQVMJQ-SJKOYZFVSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-12-4-5-31(10-17(12)19-9-18(20(24)25)30-23-28-11-29-32(19)23)21(33)15-6-14(13-2-3-13)7-16(8-15)34-22(26)27/h6-9,11-13,17,20,22H,2-5,10H2,1H3/t12-,17-/m1/s1.

What are the key properties of [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?

[3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 477.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).