5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C25H24ClFN4O — CID 171145904

IUPAC5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C=Cc2ccc(F)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C25H24ClFN4O/c26-20-9-7-19(8-10-20)23(31-14-2-1-3-15-31)17-29-25-22(16-28)30-24(32-25)13-6-18-4-11-21(27)12-5-18/h4-13,23,29H,1-3,14-15,17H2
InChIKeyDLDHWOMPQWOWDO-UHFFFAOYSA-N
MW450.95 g/mol
LogP6.15
Rot. Bonds7

About 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 171145904) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID171145904
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC Name5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C=Cc2ccc(F)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C25H24ClFN4O/c26-20-9-7-19(8-10-20)23(31-14-2-1-3-15-31)17-29-25-22(16-28)30-24(32-25)13-6-18-4-11-21(27)12-5-18/h4-13,23,29H,1-3,14-15,17H2
InChIKeyDLDHWOMPQWOWDO-UHFFFAOYSA-N
XLogP6.15
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)ethenyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 171145905
5-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 139582231
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 139582229
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
2-(4-chlorophenyl)-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35345526
5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile
CID 110210578
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300085
5-[(4-chlorophenyl)methylamino]-2-[(Z)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 98385823
2-[(4-chlorophenoxy)methyl]-5-[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300073
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699336

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 171145904) is 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(C=Cc2ccc(F)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is DLDHWOMPQWOWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c26-20-9-7-19(8-10-20)23(31-14-2-1-3-15-31)17-29-25-22(16-28)30-24(32-25)13-6-18-4-11-21(27)12-5-18/h4-13,23,29H,1-3,14-15,17H2.
What are the key properties of 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 450.95 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171145904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).