3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide

C20H18F3N5O — CID 118093003

About 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide (PubChem CID 118093003) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
• PubChem CID: 118093003
• Molecular Formula: C20H18F3N5O
• Molecular Weight: 401.39 g/mol
• Exact Mass: 401.15
• IUPAC Name: 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CCC(N)=O)nc2)c1
• InChI: InChI=1S/C20H18F3N5O/c1-12-8-14(13-2-3-15(26-11-13)4-5-18(24)29)10-16(9-12)27-19-25-7-6-17(28-19)20(21,22)23/h2-3,6-11H,4-5H2,1H3,(H2,24,29)(H,25,27,28)
• InChIKey: CJJNZPVJQHZNQX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.39
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide?

The IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide (CID 118093003) is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide.

What is the SMILES notation for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide?

The canonical SMILES for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CCC(N)=O)nc2)c1.

What is the InChIKey of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide?

The InChIKey is CJJNZPVJQHZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12-8-14(13-2-3-15(26-11-13)4-5-18(24)29)10-16(9-12)27-19-25-7-6-17(28-19)20(21,22)23/h2-3,6-11H,4-5H2,1H3,(H2,24,29)(H,25,27,28).

What are the key properties of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide?

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide has a molecular weight of 401.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118093003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).