N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide

C23H27F3N4O3 — CID 66884974

IUPACN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC(C)CC(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C23H27F3N4O3/c1-16(12-23(24,25)26)15-33-19-5-3-4-18(11-19)10-17-6-8-30(9-7-17)22(31)29-20-13-28-21(32-2)14-27-20/h3-5,10-11,13-14,16H,6-9,12,15H2,1-2H3,(H,27,29,31)
InChIKeyVRFMFHKIAZFRRZ-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.16
Rot. Bonds7

About N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide

N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66884974) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66884974
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC(C)CC(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C23H27F3N4O3/c1-16(12-23(24,25)26)15-33-19-5-3-4-18(11-19)10-17-6-8-30(9-7-17)22(31)29-20-13-28-21(32-2)14-27-20/h3-5,10-11,13-14,16H,6-9,12,15H2,1-2H3,(H,27,29,31)
InChIKeyVRFMFHKIAZFRRZ-UHFFFAOYSA-N
XLogP5.16
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66884974) is N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is COc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC(C)CC(F)(F)F)c3)CC2)cn1.
What is the InChIKey of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is VRFMFHKIAZFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-16(12-23(24,25)26)15-33-19-5-3-4-18(11-19)10-17-6-8-30(9-7-17)22(31)29-20-13-28-21(32-2)14-27-20/h3-5,10-11,13-14,16H,6-9,12,15H2,1-2H3,(H,27,29,31).
What are the key properties of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66884974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).