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

C28H38F2N4O2 — CID 16667279

IUPACN-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C28H38F2N4O2/c1-5-20(6-2)27(35)31-23-12-13-25(24(30)19-23)33-14-16-34(17-15-33)26(28(36)32(7-3)8-4)21-10-9-11-22(29)18-21/h9-13,18-20,26H,5-8,14-17H2,1-4H3,(H,31,35)
InChIKeyNXXRIQQOANEECJ-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.07
Rot. Bonds10

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

N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 16667279) has the molecular formula C28H38F2N4O2 and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID16667279
Molecular FormulaC28H38F2N4O2
Molecular Weight500.63 g/mol
Exact Mass500.30
IUPAC NameN-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(F)c3)CC2)c(F)c1
InChIInChI=1S/C28H38F2N4O2/c1-5-20(6-2)27(35)31-23-12-13-25(24(30)19-23)33-14-16-34(17-15-33)26(28(36)32(7-3)8-4)21-10-9-11-22(29)18-21/h9-13,18-20,26H,5-8,14-17H2,1-4H3,(H,31,35)
InChIKeyNXXRIQQOANEECJ-UHFFFAOYSA-N
XLogP5.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
(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
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Leucinamide
CID 445369
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 11811557
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57400694
2-[4-(2-fluorophenyl)piperidin-1-yl]-N-(m-tolyl)acetamide
CID 10359019

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 16667279) is N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3cccc(F)c3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is NXXRIQQOANEECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N4O2/c1-5-20(6-2)27(35)31-23-12-13-25(24(30)19-23)33-14-16-34(17-15-33)26(28(36)32(7-3)8-4)21-10-9-11-22(29)18-21/h9-13,18-20,26H,5-8,14-17H2,1-4H3,(H,31,35).
What are the key properties of N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 500.63 g/mol, XLogP of 5.07, 10 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)-1-(3-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 16667279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).