1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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

C99H120ClF6N21O9 — CID 160871343

IUPAC1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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
SMILESCCc1cc(C#N)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C27H34N6O2.C25H32FN5O2.C24H27F4N5O3.C23H27ClFN5O2/c1-5-19-13-20(15-28)25-23(14-19)17(3)24(27-29-18(4)32-35-27)26(31-25)33-9-6-22(12-16(33)2)30-21-7-10-34-11-8-21;1-14-11-20-16(3)22(25-27-17(4)30-33-25)24(29-23(20)21(26)12-14)31-8-5-19(13-15(31)2)28-18-6-9-32-10-7-18;1-13-18-11-17(35-24(26,27)28)12-19(25)21(18)31-22(20(13)23-29-14(2)32-36-23)33-7-3-15(4-8-33)30-16-5-9-34-10-6-16;1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h13-14,16,21-22,30H,5-12H2,1-4H3;11-12,15,18-19,28H,5-10,13H2,1-4H3;11-12,15-16,30H,3-10H2,1-2H3;11-12,16-17,27H,3-10H2,1-2H3/t16-,22-;15-,19-;;/m11../s1
InChIKeySLUKPVGQVPKVLN-JMHPGDKKSA-N
MW1897.63 g/mol
LogP18.04
Rot. Bonds18

About 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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

1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 (PubChem CID 160871343) has the molecular formula C99H120ClF6N21O9 and a molecular weight of 1897.63 g/mol. Its IUPAC name is 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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.

Molecular Properties

Compound Name1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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
PubChem CID160871343
Molecular FormulaC99H120ClF6N21O9
Molecular Weight1897.63 g/mol
Exact Mass1895.92
IUPAC Name1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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
SMILESCCc1cc(C#N)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C27H34N6O2.C25H32FN5O2.C24H27F4N5O3.C23H27ClFN5O2/c1-5-19-13-20(15-28)25-23(14-19)17(3)24(27-29-18(4)32-35-27)26(31-25)33-9-6-22(12-16(33)2)30-21-7-10-34-11-8-21;1-14-11-20-16(3)22(25-27-17(4)30-33-25)24(29-23(20)21(26)12-14)31-8-5-19(13-15(31)2)28-18-6-9-32-10-7-18;1-13-18-11-17(35-24(26,27)28)12-19(25)21(18)31-22(20(13)23-29-14(2)32-36-23)33-7-3-15(4-8-33)30-16-5-9-34-10-6-16;1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h13-14,16,21-22,30H,5-12H2,1-4H3;11-12,15,18-19,28H,5-10,13H2,1-4H3;11-12,15-16,30H,3-10H2,1-2H3;11-12,16-17,27H,3-10H2,1-2H3/t16-,22-;15-,19-;;/m11../s1
InChIKeySLUKPVGQVPKVLN-JMHPGDKKSA-N
XLogP18.04
TPSA338.26 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.63
LogP ≤ 518.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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?
The IUPAC name of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 160871343) is 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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.
What is the SMILES notation for 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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?
The canonical SMILES for 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 is CCc1cc(C#N)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1cc(F)c2nc(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)c(-c3nc(C)no3)c(C)c2c1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1.Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1.
What is the InChIKey of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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?
The InChIKey is SLUKPVGQVPKVLN-JMHPGDKKSA-N. The full InChI is InChI=1S/C27H34N6O2.C25H32FN5O2.C24H27F4N5O3.C23H27ClFN5O2/c1-5-19-13-20(15-28)25-23(14-19)17(3)24(27-29-18(4)32-35-27)26(31-25)33-9-6-22(12-16(33)2)30-21-7-10-34-11-8-21;1-14-11-20-16(3)22(25-27-17(4)30-33-25)24(29-23(20)21(26)12-14)31-8-5-19(13-15(31)2)28-18-6-9-32-10-7-18;1-13-18-11-17(35-24(26,27)28)12-19(25)21(18)31-22(20(13)23-29-14(2)32-36-23)33-7-3-15(4-8-33)30-16-5-9-34-10-6-16;1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h13-14,16,21-22,30H,5-12H2,1-4H3;11-12,15,18-19,28H,5-10,13H2,1-4H3;11-12,15-16,30H,3-10H2,1-2H3;11-12,16-17,27H,3-10H2,1-2H3/t16-,22-;15-,19-;;/m11../s1.
What are the key properties of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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?
1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 has a molecular weight of 1897.63 g/mol, XLogP of 18.04, 18 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine;6-ethyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[(2R,4R)-2-methyl-4-(oxan-4-ylamino)piperidin-1-yl]quinoline-8-carbonitrile;(2R,4R)-1-[8-fluoro-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine;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 is sourced from PubChem (CID 160871343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).