tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

C29H23ClF10N6O2 — CID 158611265

About tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 158611265) has the molecular formula C29H23ClF10N6O2 and a molecular weight of 712.98 g/mol. Its IUPAC name is tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
• PubChem CID: 158611265
• Molecular Formula: C29H23ClF10N6O2
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.14
• IUPAC Name: tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
• SMILES: CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl
• InChI: InChI=1S/C18H18F5N3O2.C11H5ClF5N3/c1-17(2,3)28-14(27)5-4-10-6-13(24-9-12(10)15(19)20)11-7-25-16(26-8-11)18(21,22)23;12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17/h6-9,15H,4-5H2,1-3H3;1-4,9H
• InChIKey: HWWCEKGVULGVGR-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 103.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?

The IUPAC name of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 158611265) is tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.

What is the SMILES notation for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?

The canonical SMILES for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.FC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.

What is the InChIKey of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?

The InChIKey is HWWCEKGVULGVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2.C11H5ClF5N3/c1-17(2,3)28-14(27)5-4-10-6-13(24-9-12(10)15(19)20)11-7-25-16(26-8-11)18(21,22)23;12-7-1-8(18-4-6(7)9(13)14)5-2-19-10(20-3-5)11(15,16)17/h6-9,15H,4-5H2,1-3H3;1-4,9H.

What are the key properties of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?

tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 712.98 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158611265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).