N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide

C16H18FN3O — CID 94139239

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C16H18FN3O/c17-14-6-3-7-15(13(14)11-18)19-8-9-20-16(21)10-12-4-1-2-5-12/h1,3-4,6-7,12,19H,2,5,8-10H2,(H,20,21)/t12-/m0/s1
InChIKeyLUIKUXGNNMEBHF-LBPRGKRZSA-N
MW287.34 g/mol
LogP2.58
Rot. Bonds6

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide (PubChem CID 94139239) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
PubChem CID94139239
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C16H18FN3O/c17-14-6-3-7-15(13(14)11-18)19-8-9-20-16(21)10-12-4-1-2-5-12/h1,3-4,6-7,12,19H,2,5,8-10H2,(H,20,21)/t12-/m0/s1
InChIKeyLUIKUXGNNMEBHF-LBPRGKRZSA-N
XLogP2.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide (CID 94139239) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide is N#Cc1c(F)cccc1NCCNC(=O)C[C@H]1C=CCC1.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide?
The InChIKey is LUIKUXGNNMEBHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-6-3-7-15(13(14)11-18)19-8-9-20-16(21)10-12-4-1-2-5-12/h1,3-4,6-7,12,19H,2,5,8-10H2,(H,20,21)/t12-/m0/s1.
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide has a molecular weight of 287.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide is sourced from PubChem (CID 94139239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).