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

C20H17ClF4N6O3 — CID 71015622

IUPAC4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(c2ncc(-c3nc(CO)no3)cc2Cl)CC1
InChIInChI=1S/C20H17ClF4N6O3/c21-13-7-11(17-28-15(10-32)30-34-17)8-27-16(13)19(22)3-5-31(6-4-19)18(33)29-14-2-1-12(9-26-14)20(23,24)25/h1-2,7-9,32H,3-6,10H2,(H,26,29,33)
InChIKeyFCCGZAOSQOCGRD-UHFFFAOYSA-N
MW500.84 g/mol
LogP4.18
Rot. Bonds4

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

4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 71015622) has the molecular formula C20H17ClF4N6O3 and a molecular weight of 500.84 g/mol. Its IUPAC name is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
PubChem CID71015622
Molecular FormulaC20H17ClF4N6O3
Molecular Weight500.84 g/mol
Exact Mass500.10
IUPAC Name4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(c2ncc(-c3nc(CO)no3)cc2Cl)CC1
InChIInChI=1S/C20H17ClF4N6O3/c21-13-7-11(17-28-15(10-32)30-34-17)8-27-16(13)19(22)3-5-31(6-4-19)18(33)29-14-2-1-12(9-26-14)20(23,24)25/h1-2,7-9,32H,3-6,10H2,(H,26,29,33)
InChIKeyFCCGZAOSQOCGRD-UHFFFAOYSA-N
XLogP4.18
TPSA117.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (CID 71015622) is 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(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]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is FCCGZAOSQOCGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N6O3/c21-13-7-11(17-28-15(10-32)30-34-17)8-27-16(13)19(22)3-5-31(6-4-19)18(33)29-14-2-1-12(9-26-14)20(23,24)25/h1-2,7-9,32H,3-6,10H2,(H,26,29,33).
What are the key properties of 4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
4-[3-chloro-5-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 500.84 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 71015622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).