(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide

C20H17Cl2N3O — CID 118559684

IUPAC(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+
InChIKeyROJWLTXUNGPGJO-WYMLVPIESA-N
MW386.28 g/mol
LogP4.88
Rot. Bonds4

About (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide

(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide (PubChem CID 118559684) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
PubChem CID118559684
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC Name(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
SMILESN#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+
InChIKeyROJWLTXUNGPGJO-WYMLVPIESA-N
XLogP4.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide (CID 118559684) is (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide is N#C/C(=C\c1nc(Cl)ccc1Cl)C(=O)NC1(c2ccccc2)CCCC1.
What is the InChIKey of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
The InChIKey is ROJWLTXUNGPGJO-WYMLVPIESA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c21-16-8-9-18(22)24-17(16)12-14(13-23)19(26)25-20(10-4-5-11-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11H2,(H,25,26)/b14-12+.
What are the key properties of (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide?
(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide has a molecular weight of 386.28 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 118559684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).