(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide

C22H29F3N2O2 — CID 67839983

IUPAC(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
SMILESCCCCCC(CCCCC)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2/c1-3-5-7-9-16(10-8-6-4-2)20(28)19(15-26)21(29)27-18-13-11-17(12-14-18)22(23,24)25/h11-14,16,28H,3-10H2,1-2H3,(H,27,29)/b20-19-
InChIKeySEELPXNWICSYEQ-VXPUYCOJSA-N
MW410.48 g/mol
LogP6.76
Rot. Bonds11

About (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide

(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide (PubChem CID 67839983) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
PubChem CID67839983
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide
SMILESCCCCCC(CCCCC)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2/c1-3-5-7-9-16(10-8-6-4-2)20(28)19(15-26)21(29)27-18-13-11-17(12-14-18)22(23,24)25/h11-14,16,28H,3-10H2,1-2H3,(H,27,29)/b20-19-
InChIKeySEELPXNWICSYEQ-VXPUYCOJSA-N
XLogP6.76
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide (CID 67839983) is (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide is CCCCCC(CCCCC)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide?
The InChIKey is SEELPXNWICSYEQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-3-5-7-9-16(10-8-6-4-2)20(28)19(15-26)21(29)27-18-13-11-17(12-14-18)22(23,24)25/h11-14,16,28H,3-10H2,1-2H3,(H,27,29)/b20-19-.
What are the key properties of (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide?
(Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide has a molecular weight of 410.48 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-4-pentyl-N-[4-(trifluoromethyl)phenyl]non-2-enamide is sourced from PubChem (CID 67839983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).