2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide

C18H21F2N3O4S — CID 71837527

IUPAC2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1C(=O)N(C)C
InChIInChI=1S/C18H21F2N3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMCDJFJJJKIFXGM-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.53
Rot. Bonds4

About 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide

2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide (PubChem CID 71837527) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
PubChem CID71837527
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1C(=O)N(C)C
InChIInChI=1S/C18H21F2N3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10,12H,6-9H2,1-3H3
InChIKeyMCDJFJJJKIFXGM-UHFFFAOYSA-N
XLogP2.53
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide (CID 71837527) is 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide is Cc1oc(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc1C(=O)N(C)C.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is MCDJFJJJKIFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-11-16(18(24)22(2)3)21-17(27-11)12-6-8-23(9-7-12)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide?
2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-N,N,5-trimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71837527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).