(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide

C23H24F3N3O5 — CID 169171795

IUPAC(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C/C(=C\C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC(OC)C1
InChIInChI=1S/C23H24F3N3O5/c1-3-15(11-19(27)30)28-20(31)18-5-4-10-29(18)21(32)22(12-17(13-22)33-2)14-6-8-16(9-7-14)34-23(24,25)26/h1,6-9,11,17-18H,4-5,10,12-13H2,2H3,(H2,27,30)(H,28,31)/b15-11+/t17?,18-,22?/m0/s1
InChIKeyLBQNGVJBGBVUHU-SADKVLDTSA-N
MW479.46 g/mol
LogP1.74
Rot. Bonds7

About (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 169171795) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID169171795
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C/C(=C\C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC(OC)C1
InChIInChI=1S/C23H24F3N3O5/c1-3-15(11-19(27)30)28-20(31)18-5-4-10-29(18)21(32)22(12-17(13-22)33-2)14-6-8-16(9-7-14)34-23(24,25)26/h1,6-9,11,17-18H,4-5,10,12-13H2,2H3,(H2,27,30)(H,28,31)/b15-11+/t17?,18-,22?/m0/s1
InChIKeyLBQNGVJBGBVUHU-SADKVLDTSA-N
XLogP1.74
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
CID 171478495
(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 172554836
N-cyclopropyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 86924377
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
(2R)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-N-phenylpyrrolidine-2-carboxamide
CID 146500299
methyl 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 43423447
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
1-(thiophene-2-carbonyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-2-carboxamide
CID 78882058
(2R)-1-[1-(4-methylsulfonylphenyl)cyclobutanecarbonyl]pyrrolidine-2-carboxamide
CID 118765159
1-(2-thiophen-2-ylacetyl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 86831977
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642248

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide (CID 169171795) is (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide is C#C/C(=C\C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC(OC)C1.
What is the InChIKey of (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LBQNGVJBGBVUHU-SADKVLDTSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-3-15(11-19(27)30)28-20(31)18-5-4-10-29(18)21(32)22(12-17(13-22)33-2)14-6-8-16(9-7-14)34-23(24,25)26/h1,6-9,11,17-18H,4-5,10,12-13H2,2H3,(H2,27,30)(H,28,31)/b15-11+/t17?,18-,22?/m0/s1.
What are the key properties of (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169171795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).