4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile

C25H27F3N6O3 — CID 137434368

IUPAC4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
SMILESCc1nc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(C#N)cc(OC(F)(F)F)cc3c2C)no1
InChIInChI=1S/C25H27F3N6O3/c1-14-20-12-19(36-25(26,27)28)11-16(13-29)22(20)32-24(21(14)23-30-15(2)37-33-23)34-7-3-17(4-8-34)31-18-5-9-35-10-6-18/h11-12,17-18,31H,3-10H2,1-2H3
InChIKeyTYDNPLBGUHADPG-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.41
Rot. Bonds5

About 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile

4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile (PubChem CID 137434368) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
PubChem CID137434368
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
SMILESCc1nc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(C#N)cc(OC(F)(F)F)cc3c2C)no1
InChIInChI=1S/C25H27F3N6O3/c1-14-20-12-19(36-25(26,27)28)11-16(13-29)22(20)32-24(21(14)23-30-15(2)37-33-23)34-7-3-17(4-8-34)31-18-5-9-35-10-6-18/h11-12,17-18,31H,3-10H2,1-2H3
InChIKeyTYDNPLBGUHADPG-UHFFFAOYSA-N
XLogP4.41
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The IUPAC name of 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile (CID 137434368) is 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile.
What is the SMILES notation for 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The canonical SMILES for 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile is Cc1nc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(C#N)cc(OC(F)(F)F)cc3c2C)no1.
What is the InChIKey of 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The InChIKey is TYDNPLBGUHADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-14-20-12-19(36-25(26,27)28)11-16(13-29)22(20)32-24(21(14)23-30-15(2)37-33-23)34-7-3-17(4-8-34)31-18-5-9-35-10-6-18/h11-12,17-18,31H,3-10H2,1-2H3.
What are the key properties of 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile has a molecular weight of 516.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile is sourced from PubChem (CID 137434368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).