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

C24H29F3N4O3 — CID 66898249

IUPACN-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OC(F)C(C)C(F)CF)c3)C(C)C2)cn1
InChIInChI=1S/C24H29F3N4O3/c1-15-14-31(24(32)30-21-12-29-22(33-3)13-28-21)8-7-18(15)9-17-5-4-6-19(10-17)34-23(27)16(2)20(26)11-25/h4-6,9-10,12-13,15-16,20,23H,7-8,11,14H2,1-3H3,(H,28,30,32)
InChIKeyJSDMWMLAQXXNFD-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.06
Rot. Bonds8

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

N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66898249) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66898249
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC NameN-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OC(F)C(C)C(F)CF)c3)C(C)C2)cn1
InChIInChI=1S/C24H29F3N4O3/c1-15-14-31(24(32)30-21-12-29-22(33-3)13-28-21)8-7-18(15)9-17-5-4-6-19(10-17)34-23(27)16(2)20(26)11-25/h4-6,9-10,12-13,15-16,20,23H,7-8,11,14H2,1-3H3,(H,28,30,32)
InChIKeyJSDMWMLAQXXNFD-UHFFFAOYSA-N
XLogP5.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.06
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)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66898249) is N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is COc1cnc(NC(=O)N2CCC(=Cc3cccc(OC(F)C(C)C(F)CF)c3)C(C)C2)cn1.
What is the InChIKey of N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is JSDMWMLAQXXNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-15-14-31(24(32)30-21-12-29-22(33-3)13-28-21)8-7-18(15)9-17-5-4-6-19(10-17)34-23(27)16(2)20(26)11-25/h4-6,9-10,12-13,15-16,20,23H,7-8,11,14H2,1-3H3,(H,28,30,32).
What are the key properties of N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 5.06, 8 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)-3-methyl-4-[[3-(1,3,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66898249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).