methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate

C23H18ClF3N4O4 — CID 71042702

About methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate

methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 71042702) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 71042702
• Molecular Formula: C23H18ClF3N4O4
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.10
• IUPAC Name: methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1ncoc1-c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1
• InChI: InChI=1S/C23H18ClF3N4O4/c1-34-21(32)19-20(35-12-29-19)14-10-17(24)18(28-11-14)13-6-8-31(9-7-13)22(33)30-16-4-2-15(3-5-16)23(25,26)27/h2-6,10-12H,7-9H2,1H3,(H,30,33)
• InChIKey: LWNJCTVTFXYBPI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate (CID 71042702) is methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate is COC(=O)c1ncoc1-c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1.

What is the InChIKey of methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate?

The InChIKey is LWNJCTVTFXYBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c1-34-21(32)19-20(35-12-29-19)14-10-17(24)18(28-11-14)13-6-8-31(9-7-13)22(33)30-16-4-2-15(3-5-16)23(25,26)27/h2-6,10-12H,7-9H2,1H3,(H,30,33).

What are the key properties of methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate?

methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 506.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 71042702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).