1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone

C24H23ClF3N5O2 — CID 143313745

IUPAC1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C24H23ClF3N5O2/c1-2-35-15-21(34)33-11-9-32(10-12-33)20-14-30-22(16-3-5-17(6-4-16)24(26,27)28)23(31-20)18-7-8-29-13-19(18)25/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyMEGOXTBOEXGFEG-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.56
Rot. Bonds6

About 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone

1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone (PubChem CID 143313745) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
PubChem CID143313745
Molecular FormulaC24H23ClF3N5O2
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Name1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C24H23ClF3N5O2/c1-2-35-15-21(34)33-11-9-32(10-12-33)20-14-30-22(16-3-5-17(6-4-16)24(26,27)28)23(31-20)18-7-8-29-13-19(18)25/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyMEGOXTBOEXGFEG-UHFFFAOYSA-N
XLogP4.56
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone (CID 143313745) is 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone?
The InChIKey is MEGOXTBOEXGFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-2-35-15-21(34)33-11-9-32(10-12-33)20-14-30-22(16-3-5-17(6-4-16)24(26,27)28)23(31-20)18-7-8-29-13-19(18)25/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone?
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone has a molecular weight of 505.93 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 143313745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).