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

C25H29F4N5O2 — CID 135329078

IUPAC(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(F)(F)F)cc3c2C)n1
InChIInChI=1S/C25H29F4N5O2/c1-13-10-18(31-17-5-8-35-9-6-17)4-7-34(13)23-21(24-30-15(3)33-36-24)14(2)19-11-16(25(27,28)29)12-20(26)22(19)32-23/h11-13,17-18,31H,4-10H2,1-3H3/t13-,18-/m1/s1
InChIKeyDGTPIWOAJGIKFI-FZKQIMNGSA-N
MW507.53 g/mol
LogP5.19
Rot. Bonds4

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

(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329078) has the molecular formula C25H29F4N5O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329078
Molecular FormulaC25H29F4N5O2
Molecular Weight507.53 g/mol
Exact Mass507.23
IUPAC Name(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(F)(F)F)cc3c2C)n1
InChIInChI=1S/C25H29F4N5O2/c1-13-10-18(31-17-5-8-35-9-6-17)4-7-34(13)23-21(24-30-15(3)33-36-24)14(2)19-11-16(25(27,28)29)12-20(26)22(19)32-23/h11-13,17-18,31H,4-10H2,1-3H3/t13-,18-/m1/s1
InChIKeyDGTPIWOAJGIKFI-FZKQIMNGSA-N
XLogP5.19
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine (CID 135329078) is (2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is Cc1noc(-c2c(N3CC[C@@H](NC4CCOCC4)C[C@H]3C)nc3c(F)cc(C(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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is DGTPIWOAJGIKFI-FZKQIMNGSA-N. The full InChI is InChI=1S/C25H29F4N5O2/c1-13-10-18(31-17-5-8-35-9-6-17)4-7-34(13)23-21(24-30-15(3)33-36-24)14(2)19-11-16(25(27,28)29)12-20(26)22(19)32-23/h11-13,17-18,31H,4-10H2,1-3H3/t13-,18-/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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine?
(2R,4R)-1-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 507.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)quinolin-2-yl]-2-methyl-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).