(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide

C21H22F3N3O4 — CID 143506265

IUPAC(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(N)=O)c1
InChIInChI=1S/C21H22F3N3O4/c1-2-3-7-17(28)15(13-25)20(30)27-14-9-10-16(21(22,23)24)18(12-14)31-11-6-4-5-8-19(26)29/h1,9-10,12,28H,3-8,11H2,(H2,26,29)(H,27,30)/b17-15-
InChIKeyQVMQZTTUZDZFNS-ICFOKQHNSA-N
MW437.42 g/mol
LogP3.82
Rot. Bonds11

About (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide

(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide (PubChem CID 143506265) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide.

Molecular Properties

Compound Name(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
PubChem CID143506265
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(N)=O)c1
InChIInChI=1S/C21H22F3N3O4/c1-2-3-7-17(28)15(13-25)20(30)27-14-9-10-16(21(22,23)24)18(12-14)31-11-6-4-5-8-19(26)29/h1,9-10,12,28H,3-8,11H2,(H2,26,29)(H,27,30)/b17-15-
InChIKeyQVMQZTTUZDZFNS-ICFOKQHNSA-N
XLogP3.82
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide with MolForge

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Related Compounds

(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide
CID 58932109
6-[4-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]phenoxy]hexanoic acid
CID 58918775
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
3-[9-[[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[[4-[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]phenyl]sulfonyl-(3-sulfopropyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 157302117
6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
CID 173170652
2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 67789375
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
(E)-6-cyano-5-hydroxy-7-oxo-7-[4-(trifluoromethyl)anilino]hept-5-enoic acid
CID 69449324
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
5-[2-(trifluoromethyl)phenoxy]pentanimidamide
CID 54965748

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide?
The IUPAC name of (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide (CID 143506265) is (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide.
What is the SMILES notation for (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide?
The canonical SMILES for (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide is C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(N)=O)c1.
What is the InChIKey of (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide?
The InChIKey is QVMQZTTUZDZFNS-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-2-3-7-17(28)15(13-25)20(30)27-14-9-10-16(21(22,23)24)18(12-14)31-11-6-4-5-8-19(26)29/h1,9-10,12,28H,3-8,11H2,(H2,26,29)(H,27,30)/b17-15-.
What are the key properties of (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide?
(Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide has a molecular weight of 437.42 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(6-amino-6-oxohexoxy)-4-(trifluoromethyl)phenyl]-2-cyano-3-hydroxyhept-2-en-6-ynamide is sourced from PubChem (CID 143506265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).