N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide

C28H28ClF2N3O2 — CID 42710281

IUPACN-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CCN1CCN(C(=O)C(Cl)c2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H28ClF2N3O2/c29-26(22-4-2-1-3-5-22)28(36)33-17-14-32(15-18-33)16-19-34(20-21-6-10-24(30)11-7-21)27(35)23-8-12-25(31)13-9-23/h1-13,26H,14-20H2
InChIKeyAWQAHBDQSJMJEU-UHFFFAOYSA-N
MW512.00 g/mol
LogP4.73
Rot. Bonds8

About N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide

N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42710281) has the molecular formula C28H28ClF2N3O2 and a molecular weight of 512.00 g/mol. Its IUPAC name is N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42710281
Molecular FormulaC28H28ClF2N3O2
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC NameN-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CCN1CCN(C(=O)C(Cl)c2ccccc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H28ClF2N3O2/c29-26(22-4-2-1-3-5-22)28(36)33-17-14-32(15-18-33)16-19-34(20-21-6-10-24(30)11-7-21)27(35)23-8-12-25(31)13-9-23/h1-13,26H,14-20H2
InChIKeyAWQAHBDQSJMJEU-UHFFFAOYSA-N
XLogP4.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
CID 42709547
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-methylbenzamide
CID 42710805
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 42710155
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 42725141
N-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200300
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
CID 115347864
N-[(4-fluorophenyl)methyl]-N-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 42709858
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide (CID 42710281) is N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide is O=C(c1ccc(F)cc1)N(CCN1CCN(C(=O)C(Cl)c2ccccc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is AWQAHBDQSJMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O2/c29-26(22-4-2-1-3-5-22)28(36)33-17-14-32(15-18-33)16-19-34(20-21-6-10-24(30)11-7-21)27(35)23-8-12-25(31)13-9-23/h1-13,26H,14-20H2.
What are the key properties of N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide?
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 512.00 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).