N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide

C24H22F2N4O3 — CID 135349173

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1
InChIInChI=1S/C24H22F2N4O3/c1-2-17-13-21(29-33-17)24(31)28-20-11-15(14-27)3-5-22(20)30-9-7-18(8-10-30)32-23-6-4-16(25)12-19(23)26/h3-6,11-13,18H,2,7-10H2,1H3,(H,28,31)
InChIKeyULAXWKZQOFMMDF-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.69
Rot. Bonds6

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135349173) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135349173
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide
SMILESCCc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1
InChIInChI=1S/C24H22F2N4O3/c1-2-17-13-21(29-33-17)24(31)28-20-11-15(14-27)3-5-22(20)30-9-7-18(8-10-30)32-23-6-4-16(25)12-19(23)26/h3-6,11-13,18H,2,7-10H2,1H3,(H,28,31)
InChIKeyULAXWKZQOFMMDF-UHFFFAOYSA-N
XLogP4.69
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide (CID 135349173) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide is CCc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is ULAXWKZQOFMMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-2-17-13-21(29-33-17)24(31)28-20-11-15(14-27)3-5-22(20)30-9-7-18(8-10-30)32-23-6-4-16(25)12-19(23)26/h3-6,11-13,18H,2,7-10H2,1H3,(H,28,31).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-5-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135349173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).