N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide

C28H33FN4O2 — CID 27420536

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O2/c1-31(2)23-12-8-21(9-13-23)26(20-30-28(34)25-6-4-5-7-27(25)35-3)33-18-16-32(17-19-33)24-14-10-22(29)11-15-24/h4-15,26H,16-20H2,1-3H3,(H,30,34)/t26-/m1/s1
InChIKeyUQZWLTTXWMZISN-AREMUKBSSA-N
MW476.60 g/mol
LogP4.19
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide (PubChem CID 27420536) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
PubChem CID27420536
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O2/c1-31(2)23-12-8-21(9-13-23)26(20-30-28(34)25-6-4-5-7-27(25)35-3)33-18-16-32(17-19-33)24-14-10-22(29)11-15-24/h4-15,26H,16-20H2,1-3H3,(H,30,34)/t26-/m1/s1
InChIKeyUQZWLTTXWMZISN-AREMUKBSSA-N
XLogP4.19
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 43956969
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
CID 30509465
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
CID 43957079
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 43956957
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420457

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide (CID 27420536) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide?
The InChIKey is UQZWLTTXWMZISN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-31(2)23-12-8-21(9-13-23)26(20-30-28(34)25-6-4-5-7-27(25)35-3)33-18-16-32(17-19-33)24-14-10-22(29)11-15-24/h4-15,26H,16-20H2,1-3H3,(H,30,34)/t26-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide has a molecular weight of 476.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 27420536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).