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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Related Compounds

1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
Azd-2327
CID 11525765
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
N-Benzyl-4-(2-diphenyl)-1-piperazinehexanamide
CID 25107518
4-[(2-acetamidophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 57399426
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57400694
4-{[4-(acetylamino)phenyl][1-(4-fluorobenzyl)piperidin 4 ylidene]methyl}-N,N-diethylbenzamide
CID 11283686
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645961
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 710849
Deshydroxy LY411575
CID 11476771
Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
CID 100007

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).