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

C24H22F2N4O3 — CID 150577755

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C24H22F2N4O3/c1-14-15(2)33-29-23(14)24(31)28-20-11-16(13-27)3-5-21(20)30-9-7-18(8-10-30)32-22-6-4-17(25)12-19(22)26/h3-6,11-12,18H,7-10H2,1-2H3,(H,28,31)
InChIKeyINEHMKWQRUJBHV-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.74
Rot. Bonds5

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

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 150577755) 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID150577755
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1C
InChIInChI=1S/C24H22F2N4O3/c1-14-15(2)33-29-23(14)24(31)28-20-11-16(13-27)3-5-21(20)30-9-7-18(8-10-30)32-22-6-4-17(25)12-19(22)26/h3-6,11-12,18H,7-10H2,1-2H3,(H,28,31)
InChIKeyINEHMKWQRUJBHV-UHFFFAOYSA-N
XLogP4.74
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.74
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]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (CID 150577755) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1C.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is INEHMKWQRUJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-14-15(2)33-29-23(14)24(31)28-20-11-16(13-27)3-5-21(20)30-9-7-18(8-10-30)32-22-6-4-17(25)12-19(22)26/h3-6,11-12,18H,7-10H2,1-2H3,(H,28,31).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 4.74, 5 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 150577755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).