4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C21H16Cl2F3N5O3 — CID 71042673

About 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71042673) has the molecular formula C21H16Cl2F3N5O3 and a molecular weight of 514.29 g/mol. Its IUPAC name is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 71042673
• Molecular Formula: C21H16Cl2F3N5O3
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.06
• IUPAC Name: 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC=C(c2ncc(-c3nc(CO)no3)cc2Cl)CC1
• InChI: InChI=1S/C21H16Cl2F3N5O3/c22-15-8-13(1-2-14(15)21(24,25)26)28-20(33)31-5-3-11(4-6-31)18-16(23)7-12(9-27-18)19-29-17(10-32)30-34-19/h1-3,7-9,32H,4-6,10H2,(H,28,33)
• InChIKey: PHDAOGLRGFVORR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 104.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71042673) is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CC=C(c2ncc(-c3nc(CO)no3)cc2Cl)CC1.

What is the InChIKey of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is PHDAOGLRGFVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O3/c22-15-8-13(1-2-14(15)21(24,25)26)28-20(33)31-5-3-11(4-6-31)18-16(23)7-12(9-27-18)19-29-17(10-32)30-34-19/h1-3,7-9,32H,4-6,10H2,(H,28,33).

What are the key properties of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 514.29 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).