N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide

C19H16ClF5N4O3 — CID 166110742

IUPACN-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide
SMILESO=C1CN(C(=O)NC(c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)CCN1
InChIInChI=1S/C19H16ClF5N4O3/c20-15-12(21)3-2-11(16(15)22)17(28-18(31)29-6-5-26-13(30)8-29)10-1-4-14(27-7-10)32-9-19(23,24)25/h1-4,7,17H,5-6,8-9H2,(H,26,30)(H,28,31)
InChIKeyJYQBWFQLDLQWDI-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.19
Rot. Bonds5

About N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide

N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide (PubChem CID 166110742) has the molecular formula C19H16ClF5N4O3 and a molecular weight of 478.81 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide
PubChem CID166110742
Molecular FormulaC19H16ClF5N4O3
Molecular Weight478.81 g/mol
Exact Mass478.08
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide
SMILESO=C1CN(C(=O)NC(c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)CCN1
InChIInChI=1S/C19H16ClF5N4O3/c20-15-12(21)3-2-11(16(15)22)17(28-18(31)29-6-5-26-13(30)8-29)10-1-4-14(27-7-10)32-9-19(23,24)25/h1-4,7,17H,5-6,8-9H2,(H,26,30)(H,28,31)
InChIKeyJYQBWFQLDLQWDI-UHFFFAOYSA-N
XLogP3.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide (CID 166110742) is N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide is O=C1CN(C(=O)NC(c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)CCN1.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is JYQBWFQLDLQWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N4O3/c20-15-12(21)3-2-11(16(15)22)17(28-18(31)29-6-5-26-13(30)8-29)10-1-4-14(27-7-10)32-9-19(23,24)25/h1-4,7,17H,5-6,8-9H2,(H,26,30)(H,28,31).
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide?
N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 478.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).