N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C29H38FN5O2 — CID 69305104

IUPACN-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1
InChIInChI=1S/C29H38FN5O2/c1-5-22(6-2)28(36)32-24-13-14-26(25(30)19-24)34-15-17-35(18-16-34)27(29(37)33(7-3)8-4)23-11-9-21(20-31)10-12-23/h9-14,19,22,27H,5-8,15-18H2,1-4H3,(H,32,36)
InChIKeyCEDAKPOHYDUPNB-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.80
Rot. Bonds10

About N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 69305104) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID69305104
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC NameN-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1
InChIInChI=1S/C29H38FN5O2/c1-5-22(6-2)28(36)32-24-13-14-26(25(30)19-24)34-15-17-35(18-16-34)27(29(37)33(7-3)8-4)23-11-9-21(20-31)10-12-23/h9-14,19,22,27H,5-8,15-18H2,1-4H3,(H,32,36)
InChIKeyCEDAKPOHYDUPNB-UHFFFAOYSA-N
XLogP4.80
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
CID 58870668
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69322347
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870639
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 68933477
N-[2-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]pyrimidin-5-yl]-2-ethylbutanamide
CID 58870770
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
N-[4-[4-[2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-2-methylpiperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69304459
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055774

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 69305104) is N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(C#N)cc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is CEDAKPOHYDUPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-5-22(6-2)28(36)32-24-13-14-26(25(30)19-24)34-15-17-35(18-16-34)27(29(37)33(7-3)8-4)23-11-9-21(20-31)10-12-23/h9-14,19,22,27H,5-8,15-18H2,1-4H3,(H,32,36).
What are the key properties of N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 507.65 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 69305104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).