3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate

C31H38ClF3N6O4 — CID 122186865

IUPAC3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(CCC[N+]2(CCCc3ccccc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H37ClN6O2.C2HF3O2/c1-38-24-15-13-22(14-16-24)11-6-18-36(17-5-10-21-8-3-2-4-9-21)19-7-12-23(20-36)33-29(37)25-27(31)35-28(32)26(30)34-25;3-2(4,5)1(6)7/h2-4,8-9,13-16,23H,5-7,10-12,17-20H2,1H3,(H4-,31,32,33,35,37);(H,6,7)
InChIKeySUAYGUGXCREDFN-UHFFFAOYSA-N
MW651.13 g/mol
LogP3.58
Rot. Bonds11

About 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate

3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 122186865) has the molecular formula C31H38ClF3N6O4 and a molecular weight of 651.13 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID122186865
Molecular FormulaC31H38ClF3N6O4
Molecular Weight651.13 g/mol
Exact Mass650.26
IUPAC Name3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(CCC[N+]2(CCCc3ccccc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H37ClN6O2.C2HF3O2/c1-38-24-15-13-22(14-16-24)11-6-18-36(17-5-10-21-8-3-2-4-9-21)19-7-12-23(20-36)33-29(37)25-27(31)35-28(32)26(30)34-25;3-2(4,5)1(6)7/h2-4,8-9,13-16,23H,5-7,10-12,17-20H2,1H3,(H4-,31,32,33,35,37);(H,6,7)
InChIKeySUAYGUGXCREDFN-UHFFFAOYSA-N
XLogP3.58
TPSA156.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.13
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate (CID 122186865) is 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate is COc1ccc(CCC[N+]2(CCCc3ccccc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is SUAYGUGXCREDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O2.C2HF3O2/c1-38-24-15-13-22(14-16-24)11-6-18-36(17-5-10-21-8-3-2-4-9-21)19-7-12-23(20-36)33-29(37)25-27(31)35-28(32)26(30)34-25;3-2(4,5)1(6)7/h2-4,8-9,13-16,23H,5-7,10-12,17-20H2,1H3,(H4-,31,32,33,35,37);(H,6,7).
What are the key properties of 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate?
3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 651.13 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 122186865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).