N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

C32H32FN5O2 — CID 25152075

IUPACN-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39)/t30-/m1/s1
InChIKeyYYUXPUISOAQNJU-SSEXGKCCSA-N
MW537.64 g/mol
LogP5.14
Rot. Bonds8

About N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (PubChem CID 25152075) has the molecular formula C32H32FN5O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
PubChem CID25152075
Molecular FormulaC32H32FN5O2
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC NameN-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCNC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39)/t30-/m1/s1
InChIKeyYYUXPUISOAQNJU-SSEXGKCCSA-N
XLogP5.14
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
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-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 68870434
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide
CID 123379903
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774040
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 22517408
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043708
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 55470526
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 20774049
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The IUPAC name of N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (CID 25152075) is N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The canonical SMILES for N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is CCNC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The InChIKey is YYUXPUISOAQNJU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H32FN5O2/c1-2-35-32(40)30(23-9-4-3-5-10-23)38-19-17-37(18-20-38)29-15-14-25(21-28(29)33)36-31(39)27-13-7-6-12-26(27)24-11-8-16-34-22-24/h3-16,21-22,30H,2,17-20H2,1H3,(H,35,40)(H,36,39)/t30-/m1/s1.
What are the key properties of N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide has a molecular weight of 537.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is sourced from PubChem (CID 25152075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).