2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide

C22H26F2N2O2 — CID 145029908

IUPAC2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C22H26F2N2O2/c1-2-3-6-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-4-5-8-16/h1,9-10,12-13,15-16,20H,3-8,11,14H2,(H,25,28)(H,26,27)/b10-9+
InChIKeyBKRWSUCXVBCXFH-MDZDMXLPSA-N
MW388.46 g/mol
LogP3.27
Rot. Bonds9

About 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide

2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide (PubChem CID 145029908) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide.

Molecular Properties

Compound Name2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
PubChem CID145029908
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C22H26F2N2O2/c1-2-3-6-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-4-5-8-16/h1,9-10,12-13,15-16,20H,3-8,11,14H2,(H,25,28)(H,26,27)/b10-9+
InChIKeyBKRWSUCXVBCXFH-MDZDMXLPSA-N
XLogP3.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide?
The IUPAC name of 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide (CID 145029908) is 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide.
What is the SMILES notation for 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide?
The canonical SMILES for 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide is C#CCCCNC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C1CCCC1.
What is the InChIKey of 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide?
The InChIKey is BKRWSUCXVBCXFH-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-2-3-6-11-25-22(28)20(14-17-12-18(23)15-19(24)13-17)26-21(27)10-9-16-7-4-5-8-16/h1,9-10,12-13,15-16,20H,3-8,11,14H2,(H,25,28)(H,26,27)/b10-9+.
What are the key properties of 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide?
2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide has a molecular weight of 388.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide is sourced from PubChem (CID 145029908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).