(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H27F3N4O2 — CID 135318086

IUPAC(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C21H27F3N4O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30)/t14-,16+,20-/m0/s1
InChIKeySRUVYPKFMVEMMM-NBQZKYEYSA-N
MW424.47 g/mol
LogP3.28
Rot. Bonds8

About (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318086) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318086
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C21H27F3N4O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30)/t14-,16+,20-/m0/s1
InChIKeySRUVYPKFMVEMMM-NBQZKYEYSA-N
XLogP3.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318086) is (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SRUVYPKFMVEMMM-NBQZKYEYSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30)/t14-,16+,20-/m0/s1.
What are the key properties of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).