2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

C20H22ClF3N6O3 — CID 90339028

About 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide

2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 90339028) has the molecular formula C20H22ClF3N6O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 90339028
• Molecular Formula: C20H22ClF3N6O3
• Molecular Weight: 486.88 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: O=C(CCl)Nc1ccccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F
• InChI: InChI=1S/C20H22ClF3N6O3/c21-8-16(32)27-14-5-1-2-6-15(14)28-18-13(20(22,23)24)9-25-19(29-18)26-12-4-3-7-30(10-12)17(33)11-31/h1-2,5-6,9,12,31H,3-4,7-8,10-11H2,(H,27,32)(H2,25,26,28,29)/t12-/m0/s1
• InChIKey: PKXCFKLUPNOTFS-LBPRGKRZSA-N
• XLogP: 2.81
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.88
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide (CID 90339028) is 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide.

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

The canonical SMILES for 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is O=C(CCl)Nc1ccccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C(F)(F)F.

What is the InChIKey of 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is PKXCFKLUPNOTFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClF3N6O3/c21-8-16(32)27-14-5-1-2-6-15(14)28-18-13(20(22,23)24)9-25-19(29-18)26-12-4-3-7-30(10-12)17(33)11-31/h1-2,5-6,9,12,31H,3-4,7-8,10-11H2,(H,27,32)(H2,25,26,28,29)/t12-/m0/s1.

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

2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 486.88 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 90339028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).