4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C23H21ClF4N4O3 — CID 71014687

About 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 71014687) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 512.89 g/mol. Its IUPAC name is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 71014687
• Molecular Formula: C23H21ClF4N4O3
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.12
• IUPAC Name: 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: Cc1cc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C23H21ClF4N4O3/c1-13-8-15(2-3-16(13)23(26,27)28)31-21(34)32-6-4-22(25,5-7-32)20-17(24)9-14(10-29-20)19-18(11-33)30-12-35-19/h2-3,8-10,12,33H,4-7,11H2,1H3,(H,31,34)
• InChIKey: YRYXUEGCNOYJFN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 71014687) is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)ccc1C(F)(F)F.

What is the InChIKey of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The InChIKey is YRYXUEGCNOYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c1-13-8-15(2-3-16(13)23(26,27)28)31-21(34)32-6-4-22(25,5-7-32)20-17(24)9-14(10-29-20)19-18(11-33)30-12-35-19/h2-3,8-10,12,33H,4-7,11H2,1H3,(H,31,34).

What are the key properties of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 512.89 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 71014687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).