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

C22H20ClF4N5O3 — CID 71015511

IUPAC4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(F)(c3ncc(-c4nc(CO)no4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H20ClF4N5O3/c1-12-8-14(2-3-15(12)22(25,26)27)29-20(34)32-6-4-21(24,5-7-32)18-16(23)9-13(10-28-18)19-30-17(11-33)31-35-19/h2-3,8-10,33H,4-7,11H2,1H3,(H,29,34)
InChIKeyJIYUDDRYBJCEIE-UHFFFAOYSA-N
MW513.88 g/mol
LogP5.10
Rot. Bonds4

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

4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 71015511) has the molecular formula C22H20ClF4N5O3 and a molecular weight of 513.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID71015511
Molecular FormulaC22H20ClF4N5O3
Molecular Weight513.88 g/mol
Exact Mass513.12
IUPAC Name4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(F)(c3ncc(-c4nc(CO)no4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H20ClF4N5O3/c1-12-8-14(2-3-15(12)22(25,26)27)29-20(34)32-6-4-21(24,5-7-32)18-16(23)9-13(10-28-18)19-30-17(11-33)31-35-19/h2-3,8-10,33H,4-7,11H2,1H3,(H,29,34)
InChIKeyJIYUDDRYBJCEIE-UHFFFAOYSA-N
XLogP5.10
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.88
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 71015511) is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-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-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(F)(c3ncc(-c4nc(CO)no4)cc3Cl)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is JIYUDDRYBJCEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N5O3/c1-12-8-14(2-3-15(12)22(25,26)27)29-20(34)32-6-4-21(24,5-7-32)18-16(23)9-13(10-28-18)19-30-17(11-33)31-35-19/h2-3,8-10,33H,4-7,11H2,1H3,(H,29,34).
What are the key properties of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 513.88 g/mol, XLogP of 5.10, 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]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 71015511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).