1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine

C18H26F3N5O3 — CID 155240595

IUPAC1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
SMILESCc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C18H26F3N5O3/c1-13-11-15(26(27)28)17(29-12-18(19,20)21)22-16(13)25-5-3-14(4-6-25)24-9-7-23(2)8-10-24/h11,14H,3-10,12H2,1-2H3
InChIKeyMUHBSGKHEHQWPQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.46
Rot. Bonds5

About 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine

1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine (PubChem CID 155240595) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
PubChem CID155240595
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Name1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine
SMILESCc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C18H26F3N5O3/c1-13-11-15(26(27)28)17(29-12-18(19,20)21)22-16(13)25-5-3-14(4-6-25)24-9-7-23(2)8-10-24/h11,14H,3-10,12H2,1-2H3
InChIKeyMUHBSGKHEHQWPQ-UHFFFAOYSA-N
XLogP2.46
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The IUPAC name of 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine (CID 155240595) is 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The canonical SMILES for 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine is Cc1cc([N+](=O)[O-])c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
The InChIKey is MUHBSGKHEHQWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O3/c1-13-11-15(26(27)28)17(29-12-18(19,20)21)22-16(13)25-5-3-14(4-6-25)24-9-7-23(2)8-10-24/h11,14H,3-10,12H2,1-2H3.
What are the key properties of 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine?
1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine has a molecular weight of 417.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[3-methyl-5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 155240595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).