[1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate

C23H23ClF3N6O6PS — CID 148680856

About [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate

[1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate (PubChem CID 148680856) has the molecular formula C23H23ClF3N6O6PS and a molecular weight of 634.96 g/mol. Its IUPAC name is [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
• PubChem CID: 148680856
• Molecular Formula: C23H23ClF3N6O6PS
• Molecular Weight: 634.96 g/mol
• Exact Mass: 634.08
• IUPAC Name: [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate
• SMILES: C[C@@H](CC(=O)c1cc(N2CCC(OP(=O)(O)O)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C23H23ClF3N6O6PS/c1-12(22-29-10-18(41-22)21(35)32-19-7-14(23(25,26)27)15(24)9-28-19)6-17(34)16-8-20(31-11-30-16)33-4-2-13(3-5-33)39-40(36,37)38/h7-13H,2-6H2,1H3,(H,28,32,35)(H2,36,37,38)/t12-/m0/s1
• InChIKey: NROLUNZDLFZEOV-LBPRGKRZSA-N
• XLogP: 4.71
• TPSA: 167.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.96
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The IUPAC name of [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate (CID 148680856) is [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The canonical SMILES for [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate is C[C@@H](CC(=O)c1cc(N2CCC(OP(=O)(O)O)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

The InChIKey is NROLUNZDLFZEOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23ClF3N6O6PS/c1-12(22-29-10-18(41-22)21(35)32-19-7-14(23(25,26)27)15(24)9-28-19)6-17(34)16-8-20(31-11-30-16)33-4-2-13(3-5-33)39-40(36,37)38/h7-13H,2-6H2,1H3,(H,28,32,35)(H2,36,37,38)/t12-/m0/s1.

What are the key properties of [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate?

[1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate has a molecular weight of 634.96 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[(3S)-3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]piperidin-4-yl] dihydrogen phosphate is sourced from PubChem (CID 148680856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).