(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine

C24H27F4N5O3 — CID 135329079

IUPAC(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOC4)C[C@H]3C)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C24H27F4N5O3/c1-12-8-15(30-16-5-7-34-11-16)4-6-33(12)22-20(23-29-14(3)32-36-23)13(2)18-9-17(35-24(26,27)28)10-19(25)21(18)31-22/h9-10,12,15-16,30H,4-8,11H2,1-3H3/t12-,15-,16?/m1/s1
InChIKeySGTLLEJFAVJLIJ-CEPMMTIFSA-N
MW509.50 g/mol
LogP4.68
Rot. Bonds5

About (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine

(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine (PubChem CID 135329079) has the molecular formula C24H27F4N5O3 and a molecular weight of 509.50 g/mol. Its IUPAC name is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine.

Molecular Properties

Compound Name(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine
PubChem CID135329079
Molecular FormulaC24H27F4N5O3
Molecular Weight509.50 g/mol
Exact Mass509.21
IUPAC Name(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOC4)C[C@H]3C)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1
InChIInChI=1S/C24H27F4N5O3/c1-12-8-15(30-16-5-7-34-11-16)4-6-33(12)22-20(23-29-14(3)32-36-23)13(2)18-9-17(35-24(26,27)28)10-19(25)21(18)31-22/h9-10,12,15-16,30H,4-8,11H2,1-3H3/t12-,15-,16?/m1/s1
InChIKeySGTLLEJFAVJLIJ-CEPMMTIFSA-N
XLogP4.68
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine?
The IUPAC name of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine (CID 135329079) is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine.
What is the SMILES notation for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine?
The canonical SMILES for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine is Cc1noc(-c2c(N3CC[C@@H](NC4CCOC4)C[C@H]3C)nc3c(F)cc(OC(F)(F)F)cc3c2C)n1.
What is the InChIKey of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine?
The InChIKey is SGTLLEJFAVJLIJ-CEPMMTIFSA-N. The full InChI is InChI=1S/C24H27F4N5O3/c1-12-8-15(30-16-5-7-34-11-16)4-6-33(12)22-20(23-29-14(3)32-36-23)13(2)18-9-17(35-24(26,27)28)10-19(25)21(18)31-22/h9-10,12,15-16,30H,4-8,11H2,1-3H3/t12-,15-,16?/m1/s1.
What are the key properties of (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine?
(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine has a molecular weight of 509.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethoxy)quinolin-2-yl]-2-methyl-N-(oxolan-3-yl)piperidin-4-amine is sourced from PubChem (CID 135329079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).