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

C22H18Cl2F4N4O3 — CID 89188839

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C22H18Cl2F4N4O3/c23-16-8-13(1-2-15(16)22(26,27)28)30-20(34)32-5-3-21(25,4-6-32)19-17(24)7-12(10-29-19)18-9-14(11-33)35-31-18/h1-2,7-10,33H,3-6,11H2,(H,30,34)
InChIKeyWCKZNUHIVIBUHH-UHFFFAOYSA-N
MW533.31 g/mol
LogP6.05
Rot. Bonds4

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

4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide (PubChem CID 89188839) has the molecular formula C22H18Cl2F4N4O3 and a molecular weight of 533.31 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide
PubChem CID89188839
Molecular FormulaC22H18Cl2F4N4O3
Molecular Weight533.31 g/mol
Exact Mass532.07
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CC1
InChIInChI=1S/C22H18Cl2F4N4O3/c23-16-8-13(1-2-15(16)22(26,27)28)30-20(34)32-5-3-21(25,4-6-32)19-17(24)7-12(10-29-19)18-9-14(11-33)35-31-18/h1-2,7-10,33H,3-6,11H2,(H,30,34)
InChIKeyWCKZNUHIVIBUHH-UHFFFAOYSA-N
XLogP6.05
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.31
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide (CID 89188839) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)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]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide?
The InChIKey is WCKZNUHIVIBUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N4O3/c23-16-8-13(1-2-15(16)22(26,27)28)30-20(34)32-5-3-21(25,4-6-32)19-17(24)7-12(10-29-19)18-9-14(11-33)35-31-18/h1-2,7-10,33H,3-6,11H2,(H,30,34).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide has a molecular weight of 533.31 g/mol, XLogP of 6.05, 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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 89188839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).