N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide

C16H11ClF6N4O2 — CID 58874129

About N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide

N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (PubChem CID 58874129) has the molecular formula C16H11ClF6N4O2 and a molecular weight of 440.73 g/mol. Its IUPAC name is N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
• PubChem CID: 58874129
• Molecular Formula: C16H11ClF6N4O2
• Molecular Weight: 440.73 g/mol
• Exact Mass: 440.05
• IUPAC Name: N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
• SMILES: CC(=O)NC(=O)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(N[C@@H](C)C(F)(F)F)n1
• InChI: InChI=1S/C16H11ClF6N4O2/c1-5(16(21,22)23)24-13-11(10-8(19)3-7(18)4-9(10)20)12(17)26-14(27-13)15(29)25-6(2)28/h3-5H,1-2H3,(H,24,26,27)(H,25,28,29)/t5-/m0/s1
• InChIKey: TUIDGXYCJIPNRA-YFKPBYRVSA-N
• XLogP: 3.85
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.73
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The IUPAC name of N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide (CID 58874129) is N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide.

What is the SMILES notation for N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The canonical SMILES for N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide is CC(=O)NC(=O)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(N[C@@H](C)C(F)(F)F)n1.

What is the InChIKey of N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

The InChIKey is TUIDGXYCJIPNRA-YFKPBYRVSA-N. The full InChI is InChI=1S/C16H11ClF6N4O2/c1-5(16(21,22)23)24-13-11(10-8(19)3-7(18)4-9(10)20)12(17)26-14(27-13)15(29)25-6(2)28/h3-5H,1-2H3,(H,24,26,27)(H,25,28,29)/t5-/m0/s1.

What are the key properties of N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide?

N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide has a molecular weight of 440.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide is sourced from PubChem (CID 58874129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).