[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium

C19H23F3N5OTl — CID 142016387

IUPAC[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(CCCCc2cn([Tl])cn2)CC1
InChIInChI=1S/C19H24F3N5O.Tl/c20-19(21,22)15-4-6-16(7-5-15)25-18(28)27-11-9-26(10-12-27)8-2-1-3-17-13-23-14-24-17;/h4-7,13-14H,1-3,8-12H2,(H2,23,24,25,28);/q;+1/p-1
InChIKeyKWPPQDLESQNSQE-UHFFFAOYSA-M
MW598.80 g/mol
LogP3.01
Rot. Bonds6

About [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium

[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium (PubChem CID 142016387) has the molecular formula C19H23F3N5OTl and a molecular weight of 598.80 g/mol. Its IUPAC name is [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium.

Molecular Properties

Compound Name[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium
PubChem CID142016387
Molecular FormulaC19H23F3N5OTl
Molecular Weight598.80 g/mol
Exact Mass599.16
IUPAC Name[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(CCCCc2cn([Tl])cn2)CC1
InChIInChI=1S/C19H24F3N5O.Tl/c20-19(21,22)15-4-6-16(7-5-15)25-18(28)27-11-9-26(10-12-27)8-2-1-3-17-13-23-14-24-17;/h4-7,13-14H,1-3,8-12H2,(H2,23,24,25,28);/q;+1/p-1
InChIKeyKWPPQDLESQNSQE-UHFFFAOYSA-M
XLogP3.01
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113104985
4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
4-[(1-methylpiperidin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 11581776
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
CID 171093247
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 171093232
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium?
The IUPAC name of [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium (CID 142016387) is [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium.
What is the SMILES notation for [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium?
The canonical SMILES for [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(CCCCc2cn([Tl])cn2)CC1.
What is the InChIKey of [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium?
The InChIKey is KWPPQDLESQNSQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F3N5O.Tl/c20-19(21,22)15-4-6-16(7-5-15)25-18(28)27-11-9-26(10-12-27)8-2-1-3-17-13-23-14-24-17;/h4-7,13-14H,1-3,8-12H2,(H2,23,24,25,28);/q;+1/p-1.
What are the key properties of [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium?
[4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium has a molecular weight of 598.80 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]butyl]imidazol-1-yl]thallium is sourced from PubChem (CID 142016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).