N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C19H14F4N4O2 — CID 90227623

About N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 90227623) has the molecular formula C19H14F4N4O2 and a molecular weight of 406.34 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 90227623
• Molecular Formula: C19H14F4N4O2
• Molecular Weight: 406.34 g/mol
• Exact Mass: 406.11
• IUPAC Name: N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
• SMILES: O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H14F4N4O2/c20-8-11-3-5-12(6-4-11)15(16-14(19(21,22)23)2-1-7-25-16)27-18(29)13-9-24-10-26-17(13)28/h1-7,9-10,15H,8H2,(H,27,29)(H,24,26,28)/t15-/m0/s1
• InChIKey: QQVCOMVQLZHIRW-HNNXBMFYSA-N
• XLogP: 3.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.34
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 90227623) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cnc[nH]c1=O.

What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?

The InChIKey is QQVCOMVQLZHIRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14F4N4O2/c20-8-11-3-5-12(6-4-11)15(16-14(19(21,22)23)2-1-7-25-16)27-18(29)13-9-24-10-26-17(13)28/h1-7,9-10,15H,8H2,(H,27,29)(H,24,26,28)/t15-/m0/s1.

What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 406.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 90227623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).