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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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).