1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide

C24H31F3N6O — CID 168752984

IUPAC1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCc2cnc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cn2)CC1
InChIInChI=1S/C24H31F3N6O/c1-32-10-6-17(7-11-32)23(34)30-15-20-14-29-22(16-28-20)31-19-2-4-21(5-3-19)33-12-8-18(9-13-33)24(25,26)27/h2-5,14,16-18H,6-13,15H2,1H3,(H,29,31)(H,30,34)
InChIKeyXODOLLQXJKOBEM-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.96
Rot. Bonds6

About 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide

1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 168752984) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID168752984
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCc2cnc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cn2)CC1
InChIInChI=1S/C24H31F3N6O/c1-32-10-6-17(7-11-32)23(34)30-15-20-14-29-22(16-28-20)31-19-2-4-21(5-3-19)33-12-8-18(9-13-33)24(25,26)27/h2-5,14,16-18H,6-13,15H2,1H3,(H,29,31)(H,30,34)
InChIKeyXODOLLQXJKOBEM-UHFFFAOYSA-N
XLogP3.96
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide (CID 168752984) is 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide is CN1CCC(C(=O)NCc2cnc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cn2)CC1.
What is the InChIKey of 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is XODOLLQXJKOBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-32-10-6-17(7-11-32)23(34)30-15-20-14-29-22(16-28-20)31-19-2-4-21(5-3-19)33-12-8-18(9-13-33)24(25,26)27/h2-5,14,16-18H,6-13,15H2,1H3,(H,29,31)(H,30,34).
What are the key properties of 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide?
1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]pyrazin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 168752984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).