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

C21H18ClF4N5O3 — CID 71014730

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C21H18ClF4N5O3/c22-15-7-12(16-8-14(11-32)34-30-16)9-28-18(15)20(23)3-5-31(6-4-20)19(33)29-17-2-1-13(10-27-17)21(24,25)26/h1-2,7-10,32H,3-6,11H2,(H,27,29,33)
InChIKeyXXYRMCFBTJGHGE-UHFFFAOYSA-N
MW499.85 g/mol
LogP4.79
Rot. Bonds4

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

4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 71014730) has the molecular formula C21H18ClF4N5O3 and a molecular weight of 499.85 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
PubChem CID71014730
Molecular FormulaC21H18ClF4N5O3
Molecular Weight499.85 g/mol
Exact Mass499.10
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C21H18ClF4N5O3/c22-15-7-12(16-8-14(11-32)34-30-16)9-28-18(15)20(23)3-5-31(6-4-20)19(33)29-17-2-1-13(10-27-17)21(24,25)26/h1-2,7-10,32H,3-6,11H2,(H,27,29,33)
InChIKeyXXYRMCFBTJGHGE-UHFFFAOYSA-N
XLogP4.79
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 54.79
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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (CID 71014730) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-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(-c3cc(CO)on3)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is XXYRMCFBTJGHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O3/c22-15-7-12(16-8-14(11-32)34-30-16)9-28-18(15)20(23)3-5-31(6-4-20)19(33)29-17-2-1-13(10-27-17)21(24,25)26/h1-2,7-10,32H,3-6,11H2,(H,27,29,33).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 499.85 g/mol, XLogP of 4.79, 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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 71014730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).