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

C24H25F3N6O3 — CID 135329072

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
SMILESCc1nc(-c2cc3cc(OC(F)(F)F)cc(C#N)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)no1
InChIInChI=1S/C24H25F3N6O3/c1-14-29-22(32-36-14)20-11-15-9-19(35-24(25,26)27)10-16(12-28)21(15)31-23(20)33-6-4-17(5-7-33)30-18-3-2-8-34-13-18/h9-11,17-18,30H,2-8,13H2,1H3/t18-/m1/s1
InChIKeyROYXDGLMJNEUEM-GOSISDBHSA-N
MW502.50 g/mol
LogP4.10
Rot. Bonds5

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile (PubChem CID 135329072) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
PubChem CID135329072
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile
SMILESCc1nc(-c2cc3cc(OC(F)(F)F)cc(C#N)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)no1
InChIInChI=1S/C24H25F3N6O3/c1-14-29-22(32-36-14)20-11-15-9-19(35-24(25,26)27)10-16(12-28)21(15)31-23(20)33-6-4-17(5-7-33)30-18-3-2-8-34-13-18/h9-11,17-18,30H,2-8,13H2,1H3/t18-/m1/s1
InChIKeyROYXDGLMJNEUEM-GOSISDBHSA-N
XLogP4.10
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-cyclohexyl-1-[7-fluoro-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]piperidin-4-amine;N-cyclopentyl-1-[7-fluoro-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]piperidin-4-amine;1-[7-fluoro-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine;1-[7-fluoro-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;trans-(1S,2S)-2-[[1-[7-fluoro-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 158520822
6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]quinoline-8-carbonitrile;6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-oxopiperidin-1-yl)quinoline-8-carbonitrile
CID 160614116
6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 137434543
1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
CID 137434153
1-[6-ethyl-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
CID 137434204
N-cyclopentyl-1-[6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-yl]piperidin-4-amine
CID 129252293
N-cyclohexyl-1-[6-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridazin-3-yl]piperidin-4-amine
CID 129252298
1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine
CID 118263793
1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 135329117
1-[6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxan-3-yl]piperidin-4-amine
CID 155563204
1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-3-yl)piperidin-4-amine
CID 135329064

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile (CID 135329072) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile is Cc1nc(-c2cc3cc(OC(F)(F)F)cc(C#N)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)no1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
The InChIKey is ROYXDGLMJNEUEM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-14-29-22(32-36-14)20-11-15-9-19(35-24(25,26)27)10-16(12-28)21(15)31-23(20)33-6-4-17(5-7-33)30-18-3-2-8-34-13-18/h9-11,17-18,30H,2-8,13H2,1H3/t18-/m1/s1.
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile?
3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile has a molecular weight of 502.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[4-[[(3R)-oxan-3-yl]amino]piperidin-1-yl]-6-(trifluoromethoxy)quinoline-8-carbonitrile is sourced from PubChem (CID 135329072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).