N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide

C20H22F4N6O2 — CID 144683376

About N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide

N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide (PubChem CID 144683376) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
• PubChem CID: 144683376
• Molecular Formula: C20H22F4N6O2
• Molecular Weight: 454.43 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
• SMILES: CC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(Nc3ccccc3NC(=O)CF)n2)C1
• InChI: InChI=1S/C20H22F4N6O2/c1-12(31)30-8-4-5-13(11-30)26-19-25-10-14(20(22,23)24)18(29-19)28-16-7-3-2-6-15(16)27-17(32)9-21/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,27,32)(H2,25,26,28,29)/t13-/m0/s1
• InChIKey: WFJOWGIKANKWDC-ZDUSSCGKSA-N
• XLogP: 3.57
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide?

The IUPAC name of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide (CID 144683376) is N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide.

What is the SMILES notation for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide?

The canonical SMILES for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide is CC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(Nc3ccccc3NC(=O)CF)n2)C1.

What is the InChIKey of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide?

The InChIKey is WFJOWGIKANKWDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-12(31)30-8-4-5-13(11-30)26-19-25-10-14(20(22,23)24)18(29-19)28-16-7-3-2-6-15(16)27-17(32)9-21/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,27,32)(H2,25,26,28,29)/t13-/m0/s1.

What are the key properties of N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide?

N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide has a molecular weight of 454.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide is sourced from PubChem (CID 144683376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).