carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide

C27H22FN3O3 — CID 158602808

IUPACcarbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2ccccc2F)n1)C(=O)NC1(c2ccccc2)CCCC1.O=C=O
InChIInChI=1S/C26H22FN3O.CO2/c27-23-13-5-4-12-22(23)24-14-8-11-21(29-24)17-19(18-28)25(31)30-26(15-6-7-16-26)20-9-2-1-3-10-20;2-1-3/h1-5,8-14,17H,6-7,15-16H2,(H,30,31);/b19-17+;
InChIKeyHVVUUHOKMLJRGG-ZJSKVYKZSA-N
MW455.49 g/mol
LogP4.80
Rot. Bonds5

About carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide

carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide (PubChem CID 158602808) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Namecarbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
PubChem CID158602808
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Namecarbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(-c2ccccc2F)n1)C(=O)NC1(c2ccccc2)CCCC1.O=C=O
InChIInChI=1S/C26H22FN3O.CO2/c27-23-13-5-4-12-22(23)24-14-8-11-21(29-24)17-19(18-28)25(31)30-26(15-6-7-16-26)20-9-2-1-3-10-20;2-1-3/h1-5,8-14,17H,6-7,15-16H2,(H,30,31);/b19-17+;
InChIKeyHVVUUHOKMLJRGG-ZJSKVYKZSA-N
XLogP4.80
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide?
The IUPAC name of carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide (CID 158602808) is carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide.
What is the SMILES notation for carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide?
The canonical SMILES for carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide is N#C/C(=C\c1cccc(-c2ccccc2F)n1)C(=O)NC1(c2ccccc2)CCCC1.O=C=O.
What is the InChIKey of carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide?
The InChIKey is HVVUUHOKMLJRGG-ZJSKVYKZSA-N. The full InChI is InChI=1S/C26H22FN3O.CO2/c27-23-13-5-4-12-22(23)24-14-8-11-21(29-24)17-19(18-28)25(31)30-26(15-6-7-16-26)20-9-2-1-3-10-20;2-1-3/h1-5,8-14,17H,6-7,15-16H2,(H,30,31);/b19-17+;.
What are the key properties of carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide?
carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide has a molecular weight of 455.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 158602808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).