[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate

C28H26F6N4O3 — CID 87427845

IUPAC[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(NCCCc1ccc(C(F)(F)F)cc1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C28H26F6N4O3/c29-27(30,31)20-9-7-19(8-10-20)4-3-13-35-26(40)41-24-12-11-21(18-36-24)37-14-16-38(17-15-37)25(39)22-5-1-2-6-23(22)28(32,33)34/h1-2,5-12,18H,3-4,13-17H2,(H,35,40)
InChIKeyQENNDNVZQBLLFH-UHFFFAOYSA-N
MW580.53 g/mol
LogP5.80
Rot. Bonds7

About [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate

[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 87427845) has the molecular formula C28H26F6N4O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Name[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID87427845
Molecular FormulaC28H26F6N4O3
Molecular Weight580.53 g/mol
Exact Mass580.19
IUPAC Name[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(NCCCc1ccc(C(F)(F)F)cc1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C28H26F6N4O3/c29-27(30,31)20-9-7-19(8-10-20)4-3-13-35-26(40)41-24-12-11-21(18-36-24)37-14-16-38(17-15-37)25(39)22-5-1-2-6-23(22)28(32,33)34/h1-2,5-12,18H,3-4,13-17H2,(H,35,40)
InChIKeyQENNDNVZQBLLFH-UHFFFAOYSA-N
XLogP5.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-(4-fluorophenyl)propyl]carbamate
CID 67512391
[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate
CID 67512570
1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea
CID 11295486
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(4-cyclopropylbutyl)carbamate
CID 67418376
3-phenyl-1-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]propane-1-sulfonamide
CID 172853405
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2-(trifluoromethyl)benzamide
CID 16889920
N-[3-(4-fluorophenyl)propyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25095984
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
N-(2-cyclopropylethyl)-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 11626465
2-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]butanamide
CID 157069343
2-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]hexanamide
CID 157293005
[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl] N-(2-methoxy-3,3-dimethylbutyl)carbamate
CID 67418836

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 87427845) is [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate is O=C(NCCCc1ccc(C(F)(F)F)cc1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is QENNDNVZQBLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N4O3/c29-27(30,31)20-9-7-19(8-10-20)4-3-13-35-26(40)41-24-12-11-21(18-36-24)37-14-16-38(17-15-37)25(39)22-5-1-2-6-23(22)28(32,33)34/h1-2,5-12,18H,3-4,13-17H2,(H,35,40).
What are the key properties of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 580.53 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 87427845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).