1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

C19H20ClFN4O3 — CID 55746140

IUPAC1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2Cl)CCN1
InChIInChI=1S/C19H20ClFN4O3/c20-15-9-14(5-6-16(15)25-8-7-22-18(27)11-25)24-19(28)23-10-17(26)12-1-3-13(21)4-2-12/h1-6,9,17,26H,7-8,10-11H2,(H,22,27)(H2,23,24,28)
InChIKeySMMBTBRIUIUCOR-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 55746140) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID55746140
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2Cl)CCN1
InChIInChI=1S/C19H20ClFN4O3/c20-15-9-14(5-6-16(15)25-8-7-22-18(27)11-25)24-19(28)23-10-17(26)12-1-3-13(21)4-2-12/h1-6,9,17,26H,7-8,10-11H2,(H,22,27)(H2,23,24,28)
InChIKeySMMBTBRIUIUCOR-UHFFFAOYSA-N
XLogP2.27
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
CID 55746489
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea
CID 51116798
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738407
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-piperidin-1-ylphenyl)urea
CID 86837879
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55763363
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 55746140) is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is O=C1CN(c2ccc(NC(=O)NCC(O)c3ccc(F)cc3)cc2Cl)CCN1.
What is the InChIKey of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is SMMBTBRIUIUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c20-15-9-14(5-6-16(15)25-8-7-22-18(27)11-25)24-19(28)23-10-17(26)12-1-3-13(21)4-2-12/h1-6,9,17,26H,7-8,10-11H2,(H,22,27)(H2,23,24,28).
What are the key properties of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 406.85 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 55746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).