3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one

C19H23Cl3N2O3 — CID 112821184

IUPAC3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(C(=O)c2c(O)c(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C19H23Cl3N2O3/c20-13-11-14(21)18(26)16(17(13)22)19(27)24-9-7-23(8-10-24)15(25)6-5-12-3-1-2-4-12/h11-12,26H,1-10H2
InChIKeyZWRURUDRPYPYRR-UHFFFAOYSA-N
MW433.76 g/mol
LogP4.61
Rot. Bonds4

About 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 112821184) has the molecular formula C19H23Cl3N2O3 and a molecular weight of 433.76 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID112821184
Molecular FormulaC19H23Cl3N2O3
Molecular Weight433.76 g/mol
Exact Mass432.08
IUPAC Name3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(C(=O)c2c(O)c(Cl)cc(Cl)c2Cl)CC1
InChIInChI=1S/C19H23Cl3N2O3/c20-13-11-14(21)18(26)16(17(13)22)19(27)24-9-7-23(8-10-24)15(25)6-5-12-3-1-2-4-12/h11-12,26H,1-10H2
InChIKeyZWRURUDRPYPYRR-UHFFFAOYSA-N
XLogP4.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one (CID 112821184) is 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCN(C(=O)c2c(O)c(Cl)cc(Cl)c2Cl)CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZWRURUDRPYPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl3N2O3/c20-13-11-14(21)18(26)16(17(13)22)19(27)24-9-7-23(8-10-24)15(25)6-5-12-3-1-2-4-12/h11-12,26H,1-10H2.
What are the key properties of 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 433.76 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112821184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).