(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide

C23H34F3N3O — CID 89131516

IUPAC(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide
SMILESC=C1CC/C=C\C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\N1CCCC(F)(F)F
InChIInChI=1S/C23H34F3N3O/c1-18-7-3-2-4-8-19(16-28(18)14-6-12-23(24,25)26)17-29(21-10-11-21)22(30)20-9-5-13-27-15-20/h2,4,16,20-21,27H,1,3,5-15,17H2/b4-2-,19-16+/t20-/m1/s1
InChIKeyDGLCIEJUWKPSDT-YMQSDRCFSA-N
MW425.54 g/mol
LogP4.76
Rot. Bonds7

About (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide

(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide (PubChem CID 89131516) has the molecular formula C23H34F3N3O and a molecular weight of 425.54 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide
PubChem CID89131516
Molecular FormulaC23H34F3N3O
Molecular Weight425.54 g/mol
Exact Mass425.27
IUPAC Name(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide
SMILESC=C1CC/C=C\C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\N1CCCC(F)(F)F
InChIInChI=1S/C23H34F3N3O/c1-18-7-3-2-4-8-19(16-28(18)14-6-12-23(24,25)26)17-29(21-10-11-21)22(30)20-9-5-13-27-15-20/h2,4,16,20-21,27H,1,3,5-15,17H2/b4-2-,19-16+/t20-/m1/s1
InChIKeyDGLCIEJUWKPSDT-YMQSDRCFSA-N
XLogP4.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide (CID 89131516) is (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide is C=C1CC/C=C\C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\N1CCCC(F)(F)F.
What is the InChIKey of (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide?
The InChIKey is DGLCIEJUWKPSDT-YMQSDRCFSA-N. The full InChI is InChI=1S/C23H34F3N3O/c1-18-7-3-2-4-8-19(16-28(18)14-6-12-23(24,25)26)17-29(21-10-11-21)22(30)20-9-5-13-27-15-20/h2,4,16,20-21,27H,1,3,5-15,17H2/b4-2-,19-16+/t20-/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide?
(3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[[(5Z,8E)-2-methylidene-1-(4,4,4-trifluorobutyl)-4,7-dihydro-3H-azonin-8-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 89131516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).