N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide

C29H34FN3O — CID 58055774

IUPACN,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C29H34FN3O/c1-4-31(5-2)29(34)28(24-9-7-6-8-10-24)33-19-17-32(18-20-33)27-16-15-25(21-26(27)30)23-13-11-22(3)12-14-23/h6-16,21,28H,4-5,17-20H2,1-3H3
InChIKeyYNWQBVQCHCTNAE-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.53
Rot. Bonds7

About N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide

N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 58055774) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID58055774
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC NameN,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C29H34FN3O/c1-4-31(5-2)29(34)28(24-9-7-6-8-10-24)33-19-17-32(18-20-33)27-16-15-25(21-26(27)30)23-13-11-22(3)12-14-23/h6-16,21,28H,4-5,17-20H2,1-3H3
InChIKeyYNWQBVQCHCTNAE-UHFFFAOYSA-N
XLogP5.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 58055774) is N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccc(C)cc3)cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is YNWQBVQCHCTNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-4-31(5-2)29(34)28(24-9-7-6-8-10-24)33-19-17-32(18-20-33)27-16-15-25(21-26(27)30)23-13-11-22(3)12-14-23/h6-16,21,28H,4-5,17-20H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide?
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 459.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58055774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).