N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

C17H20ClFN4O3 — CID 166616756

IUPACN-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2C[C@@H](O)CN(c3ncc(Cl)cc3F)C2)o1
InChIInChI=1S/C17H20ClFN4O3/c1-3-14-21-9(2)15(26-14)17(25)22-11-5-12(24)8-23(7-11)16-13(19)4-10(18)6-20-16/h4,6,11-12,24H,3,5,7-8H2,1-2H3,(H,22,25)/t11-,12+/m0/s1
InChIKeyXLFJUUNWRXYVJV-NWDGAFQWSA-N
MW382.82 g/mol
LogP2.10
Rot. Bonds4

About N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 166616756) has the molecular formula C17H20ClFN4O3 and a molecular weight of 382.82 g/mol. Its IUPAC name is N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID166616756
Molecular FormulaC17H20ClFN4O3
Molecular Weight382.82 g/mol
Exact Mass382.12
IUPAC NameN-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2C[C@@H](O)CN(c3ncc(Cl)cc3F)C2)o1
InChIInChI=1S/C17H20ClFN4O3/c1-3-14-21-9(2)15(26-14)17(25)22-11-5-12(24)8-23(7-11)16-13(19)4-10(18)6-20-16/h4,6,11-12,24H,3,5,7-8H2,1-2H3,(H,22,25)/t11-,12+/m0/s1
InChIKeyXLFJUUNWRXYVJV-NWDGAFQWSA-N
XLogP2.10
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide (CID 166616756) is N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)c(C(=O)N[C@H]2C[C@@H](O)CN(c3ncc(Cl)cc3F)C2)o1.
What is the InChIKey of N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is XLFJUUNWRXYVJV-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20ClFN4O3/c1-3-14-21-9(2)15(26-14)17(25)22-11-5-12(24)8-23(7-11)16-13(19)4-10(18)6-20-16/h4,6,11-12,24H,3,5,7-8H2,1-2H3,(H,22,25)/t11-,12+/m0/s1.
What are the key properties of N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide?
N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 382.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-(5-chloro-3-fluoro-2-pyridinyl)-5-hydroxypiperidin-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 166616756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).