1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea

C23H28F3N5O2 — CID 11328730

IUPAC1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H28F3N5O2/c1-2-3-6-11-27-22(33)29-17-9-10-20(28-16-17)30-12-14-31(15-13-30)21(32)18-7-4-5-8-19(18)23(24,25)26/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H2,27,29,33)
InChIKeyUTUFVPXFZZZFGN-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.37
Rot. Bonds7

About 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea

1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 11328730) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID11328730
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C23H28F3N5O2/c1-2-3-6-11-27-22(33)29-17-9-10-20(28-16-17)30-12-14-31(15-13-30)21(32)18-7-4-5-8-19(18)23(24,25)26/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H2,27,29,33)
InChIKeyUTUFVPXFZZZFGN-UHFFFAOYSA-N
XLogP4.37
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 11213066
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
3-phenyl-N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]propanamide
CID 11488539
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46042109
1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea
CID 11295486
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
butyl N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]carbamate
CID 66849865
2-methyl-N-[6-[2-oxo-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pentanamide
CID 11294180
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea (CID 11328730) is 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea is CCCCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is UTUFVPXFZZZFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-2-3-6-11-27-22(33)29-17-9-10-20(28-16-17)30-12-14-31(15-13-30)21(32)18-7-4-5-8-19(18)23(24,25)26/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H2,27,29,33).
What are the key properties of 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea?
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 463.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 11328730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).