N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide

C26H33FN4O3 — CID 12005959

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33FN4O3/c27-21-9-4-5-10-22(21)30-14-16-31(17-15-30)23(24-11-6-18-34-24)19-29-26(33)25(32)28-13-12-20-7-2-1-3-8-20/h4-7,9-11,18,23H,1-3,8,12-17,19H2,(H,28,32)(H,29,33)
InChIKeyPEVUQLZDSBYRSU-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.40
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide (PubChem CID 12005959) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
PubChem CID12005959
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33FN4O3/c27-21-9-4-5-10-22(21)30-14-16-31(17-15-30)23(24-11-6-18-34-24)19-29-26(33)25(32)28-13-12-20-7-2-1-3-8-20/h4-7,9-11,18,23H,1-3,8,12-17,19H2,(H,28,32)(H,29,33)
InChIKeyPEVUQLZDSBYRSU-UHFFFAOYSA-N
XLogP3.40
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide (CID 12005959) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide is O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is PEVUQLZDSBYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c27-21-9-4-5-10-22(21)30-14-16-31(17-15-30)23(24-11-6-18-34-24)19-29-26(33)25(32)28-13-12-20-7-2-1-3-8-20/h4-7,9-11,18,23H,1-3,8,12-17,19H2,(H,28,32)(H,29,33).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 468.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 12005959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).