[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate

C19H29F3N4O2 — CID 138504163

IUPAC[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate
SMILESCNCCN(Cc1ccnn1C1CCC2(CCCC2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-23-12-13-25(28-17(27)19(20,21)22)14-16-6-11-24-26(16)15-4-9-18(10-5-15)7-2-3-8-18/h6,11,15,23H,2-5,7-10,12-14H2,1H3
InChIKeyFWEDMBFRXDAAHV-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.60
Rot. Bonds7

About [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate

[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate (PubChem CID 138504163) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate
PubChem CID138504163
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate
SMILESCNCCN(Cc1ccnn1C1CCC2(CCCC2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-23-12-13-25(28-17(27)19(20,21)22)14-16-6-11-24-26(16)15-4-9-18(10-5-15)7-2-3-8-18/h6,11,15,23H,2-5,7-10,12-14H2,1H3
InChIKeyFWEDMBFRXDAAHV-UHFFFAOYSA-N
XLogP3.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate (CID 138504163) is [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate is CNCCN(Cc1ccnn1C1CCC2(CCCC2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is FWEDMBFRXDAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-23-12-13-25(28-17(27)19(20,21)22)14-16-6-11-24-26(16)15-4-9-18(10-5-15)7-2-3-8-18/h6,11,15,23H,2-5,7-10,12-14H2,1H3.
What are the key properties of [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate?
[2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 402.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)ethyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138504163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).