N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

C17H23F2NO2 — CID 168720289

IUPACN-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC1CCCC1)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C17H23F2NO2/c1-11-7-8-13(9-15(11)21)12(2)10-17(18,19)16(22)20-14-5-3-4-6-14/h7,13-14H,2-6,8-10H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyPWCRXOXKZIANDG-ZDUSSCGKSA-N
MW311.37 g/mol
LogP3.55
Rot. Bonds5

About N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (PubChem CID 168720289) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.

Molecular Properties

Compound NameN-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
PubChem CID168720289
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC NameN-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC1CCCC1)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C17H23F2NO2/c1-11-7-8-13(9-15(11)21)12(2)10-17(18,19)16(22)20-14-5-3-4-6-14/h7,13-14H,2-6,8-10H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyPWCRXOXKZIANDG-ZDUSSCGKSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The IUPAC name of N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (CID 168720289) is N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.
What is the SMILES notation for N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The canonical SMILES for N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is C=C(CC(F)(F)C(=O)NC1CCCC1)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The InChIKey is PWCRXOXKZIANDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-11-7-8-13(9-15(11)21)12(2)10-17(18,19)16(22)20-14-5-3-4-6-14/h7,13-14H,2-6,8-10H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide has a molecular weight of 311.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is sourced from PubChem (CID 168720289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).