N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H21F4N3O2 — CID 38336448

IUPACN-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCOc1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F4N3O2/c21-16-4-2-6-18(14-16)29-12-7-25-19(28)27-10-8-26(9-11-27)17-5-1-3-15(13-17)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28)
InChIKeyLKKQRPFHUPFMNX-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.76
Rot. Bonds5

About N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 38336448) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID38336448
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCOc1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F4N3O2/c21-16-4-2-6-18(14-16)29-12-7-25-19(28)27-10-8-26(9-11-27)17-5-1-3-15(13-17)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28)
InChIKeyLKKQRPFHUPFMNX-UHFFFAOYSA-N
XLogP3.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
N-[2-(3-fluorophenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 112970343
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55997430
N-[2-(N-methylanilino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 112806983
5-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122309
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60592531
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 38336448) is N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(NCCOc1cccc(F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LKKQRPFHUPFMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c21-16-4-2-6-18(14-16)29-12-7-25-19(28)27-10-8-26(9-11-27)17-5-1-3-15(13-17)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 411.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 38336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).