N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide

C30H41FN4O2 — CID 58870644

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(C)CCCCC3)cc2F)CC1
InChIInChI=1S/C30H41FN4O2/c1-4-33(5-2)28(36)27(23-12-8-6-9-13-23)35-20-18-34(19-21-35)26-15-14-24(22-25(26)31)32-29(37)30(3)16-10-7-11-17-30/h6,8-9,12-15,22,27H,4-5,7,10-11,16-21H2,1-3H3,(H,32,37)
InChIKeyJQUXSIDEHJSXQK-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.47
Rot. Bonds8

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 58870644) has the molecular formula C30H41FN4O2 and a molecular weight of 508.68 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID58870644
Molecular FormulaC30H41FN4O2
Molecular Weight508.68 g/mol
Exact Mass508.32
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(C)CCCCC3)cc2F)CC1
InChIInChI=1S/C30H41FN4O2/c1-4-33(5-2)28(36)27(23-12-8-6-9-13-23)35-20-18-34(19-21-35)26-15-14-24(22-25(26)31)32-29(37)30(3)16-10-7-11-17-30/h6,8-9,12-15,22,27H,4-5,7,10-11,16-21H2,1-3H3,(H,32,37)
InChIKeyJQUXSIDEHJSXQK-UHFFFAOYSA-N
XLogP5.47
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide (CID 58870644) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3(C)CCCCC3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is JQUXSIDEHJSXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O2/c1-4-33(5-2)28(36)27(23-12-8-6-9-13-23)35-20-18-34(19-21-35)26-15-14-24(22-25(26)31)32-29(37)30(3)16-10-7-11-17-30/h6,8-9,12-15,22,27H,4-5,7,10-11,16-21H2,1-3H3,(H,32,37).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 508.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58870644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).