(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C18H23F3N4O2 — CID 136641161

IUPAC(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)/C(O)=C/C(N)=N/C(=O)[C@@H]1CCCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H23F3N4O2/c1-17(2,3)13(26)9-14(22)24-16(27)12-5-4-8-25(12)15-7-6-11(10-23-15)18(19,20)21/h6-7,9-10,12,26H,4-5,8H2,1-3H3,(H2,22,24,27)/b13-9-/t12-/m0/s1
InChIKeyODMXDNICFKGOBN-VWLVURMCSA-N
MW384.40 g/mol
LogP3.44
Rot. Bonds3

About (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 136641161) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID136641161
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)/C(O)=C/C(N)=N/C(=O)[C@@H]1CCCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H23F3N4O2/c1-17(2,3)13(26)9-14(22)24-16(27)12-5-4-8-25(12)15-7-6-11(10-23-15)18(19,20)21/h6-7,9-10,12,26H,4-5,8H2,1-3H3,(H2,22,24,27)/b13-9-/t12-/m0/s1
InChIKeyODMXDNICFKGOBN-VWLVURMCSA-N
XLogP3.44
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 136641161) is (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(C)(C)/C(O)=C/C(N)=N/C(=O)[C@@H]1CCCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is ODMXDNICFKGOBN-VWLVURMCSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-17(2,3)13(26)9-14(22)24-16(27)12-5-4-8-25(12)15-7-6-11(10-23-15)18(19,20)21/h6-7,9-10,12,26H,4-5,8H2,1-3H3,(H2,22,24,27)/b13-9-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136641161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).