6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C21H17F4N3O3 — CID 138634209

About 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 138634209) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 138634209
• Molecular Formula: C21H17F4N3O3
• Molecular Weight: 435.38 g/mol
• Exact Mass: 435.12
• IUPAC Name: 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
• SMILES: C[C@@H](CO)NC(=O)c1cc(-c2cccc(F)c2)nc(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C21H17F4N3O3/c1-12(11-29)26-20(30)18-10-17(14-3-2-4-15(22)9-14)27-19(28-18)13-5-7-16(8-6-13)31-21(23,24)25/h2-10,12,29H,11H2,1H3,(H,26,30)/t12-/m0/s1
• InChIKey: AJQUMXIVBCMXTL-LBPRGKRZSA-N
• XLogP: 3.96
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 138634209) is 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2cccc(F)c2)nc(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?

The InChIKey is AJQUMXIVBCMXTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-12(11-29)26-20(30)18-10-17(14-3-2-4-15(22)9-14)27-19(28-18)13-5-7-16(8-6-13)31-21(23,24)25/h2-10,12,29H,11H2,1H3,(H,26,30)/t12-/m0/s1.

What are the key properties of 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?

6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138634209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).