5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C18H15Cl2F3N4O3 — CID 55763398

IUPAC5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc2Cl)CCN1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-12-6-11(1-2-14(12)27-4-3-24-15(28)8-27)26-16(29)10-5-13(20)17(25-7-10)30-9-18(21,22)23/h1-2,5-7H,3-4,8-9H2,(H,24,28)(H,26,29)
InChIKeyKRKGAABTEAOFHR-UHFFFAOYSA-N
MW463.24 g/mol
LogP3.52
Rot. Bonds5

About 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 55763398) has the molecular formula C18H15Cl2F3N4O3 and a molecular weight of 463.24 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID55763398
Molecular FormulaC18H15Cl2F3N4O3
Molecular Weight463.24 g/mol
Exact Mass462.05
IUPAC Name5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc2Cl)CCN1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-12-6-11(1-2-14(12)27-4-3-24-15(28)8-27)26-16(29)10-5-13(20)17(25-7-10)30-9-18(21,22)23/h1-2,5-7H,3-4,8-9H2,(H,24,28)(H,26,29)
InChIKeyKRKGAABTEAOFHR-UHFFFAOYSA-N
XLogP3.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
N-(4-acetamido-3-chlorophenyl)-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46485194
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
5-chloro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55791037
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
5-chloro-N-(3,5-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55741055
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 55763398) is 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C1CN(c2ccc(NC(=O)c3cnc(OCC(F)(F)F)c(Cl)c3)cc2Cl)CCN1.
What is the InChIKey of 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is KRKGAABTEAOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O3/c19-12-6-11(1-2-14(12)27-4-3-24-15(28)8-27)26-16(29)10-5-13(20)17(25-7-10)30-9-18(21,22)23/h1-2,5-7H,3-4,8-9H2,(H,24,28)(H,26,29).
What are the key properties of 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 463.24 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 55763398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).