(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide

C12H11F3N2O2 — CID 125486503

IUPAC(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
SMILESC[C@@](O)(C#C/C(=C\C(N)=O)C(F)(F)F)C1(C#N)CC1
InChIInChI=1S/C12H11F3N2O2/c1-10(19,11(7-16)4-5-11)3-2-8(6-9(17)18)12(13,14)15/h6,19H,4-5H2,1H3,(H2,17,18)/b8-6+/t10-/m1/s1
InChIKeyHMGRIZAPTVRINV-QEHWCHDUSA-N
MW272.23 g/mol
LogP1.02
Rot. Bonds2

About (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide

(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide (PubChem CID 125486503) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide.

Molecular Properties

Compound Name(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
PubChem CID125486503
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
SMILESC[C@@](O)(C#C/C(=C\C(N)=O)C(F)(F)F)C1(C#N)CC1
InChIInChI=1S/C12H11F3N2O2/c1-10(19,11(7-16)4-5-11)3-2-8(6-9(17)18)12(13,14)15/h6,19H,4-5H2,1H3,(H2,17,18)/b8-6+/t10-/m1/s1
InChIKeyHMGRIZAPTVRINV-QEHWCHDUSA-N
XLogP1.02
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486504
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
CID 125486430
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 125467601
2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
CID 125468513
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
CID 125472365
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
CID 125487160
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
CID 125468209
1-(2-hydroxy-1-oxopropan-2-yl)cyclooctane-1-carbonitrile
CID 80603940
1-(2-hydroxy-1-oxopropan-2-yl)cyclohexane-1-carbonitrile
CID 79126716
(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid
CID 125484905

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide?
The IUPAC name of (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide (CID 125486503) is (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide.
What is the SMILES notation for (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide?
The canonical SMILES for (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide is C[C@@](O)(C#C/C(=C\C(N)=O)C(F)(F)F)C1(C#N)CC1.
What is the InChIKey of (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide?
The InChIKey is HMGRIZAPTVRINV-QEHWCHDUSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-10(19,11(7-16)4-5-11)3-2-8(6-9(17)18)12(13,14)15/h6,19H,4-5H2,1H3,(H2,17,18)/b8-6+/t10-/m1/s1.
What are the key properties of (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide?
(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide has a molecular weight of 272.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide is sourced from PubChem (CID 125486503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).