(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide

C14H22F3N3O — CID 175623938

IUPAC(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide
SMILESC/C=C(\C=C(/NC)C(F)(F)F)CNC(=O)[C@@H]1CC(C)CN1
InChIInChI=1S/C14H22F3N3O/c1-4-10(6-12(18-3)14(15,16)17)8-20-13(21)11-5-9(2)7-19-11/h4,6,9,11,18-19H,5,7-8H2,1-3H3,(H,20,21)/b10-4+,12-6-/t9?,11-/m0/s1
InChIKeyBKVSDGSRRUAPPA-CEIJCZHVSA-N
MW305.34 g/mol
LogP1.71
Rot. Bonds5

About (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide

(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 175623938) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID175623938
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide
SMILESC/C=C(\C=C(/NC)C(F)(F)F)CNC(=O)[C@@H]1CC(C)CN1
InChIInChI=1S/C14H22F3N3O/c1-4-10(6-12(18-3)14(15,16)17)8-20-13(21)11-5-9(2)7-19-11/h4,6,9,11,18-19H,5,7-8H2,1-3H3,(H,20,21)/b10-4+,12-6-/t9?,11-/m0/s1
InChIKeyBKVSDGSRRUAPPA-CEIJCZHVSA-N
XLogP1.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide (CID 175623938) is (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide is C/C=C(\C=C(/NC)C(F)(F)F)CNC(=O)[C@@H]1CC(C)CN1.
What is the InChIKey of (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is BKVSDGSRRUAPPA-CEIJCZHVSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-4-10(6-12(18-3)14(15,16)17)8-20-13(21)11-5-9(2)7-19-11/h4,6,9,11,18-19H,5,7-8H2,1-3H3,(H,20,21)/b10-4+,12-6-/t9?,11-/m0/s1.
What are the key properties of (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide?
(2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylamino)pent-3-enyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).