[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C25H20ClF3N6O2 — CID 71199927

IUPAC[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H20ClF3N6O2/c1-15-19(12-32-37-15)24(36)35-10-8-34(9-11-35)21-14-31-22(16-2-4-17(5-3-16)25(27,28)29)23(33-21)18-6-7-30-13-20(18)26/h2-7,12-14H,8-11H2,1H3
InChIKeyNERIZZAQCHAOAT-UHFFFAOYSA-N
MW528.92 g/mol
LogP5.14
Rot. Bonds4

About [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 71199927) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID71199927
Molecular FormulaC25H20ClF3N6O2
Molecular Weight528.92 g/mol
Exact Mass528.13
IUPAC Name[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H20ClF3N6O2/c1-15-19(12-32-37-15)24(36)35-10-8-34(9-11-35)21-14-31-22(16-2-4-17(5-3-16)25(27,28)29)23(33-21)18-6-7-30-13-20(18)26/h2-7,12-14H,8-11H2,1H3
InChIKeyNERIZZAQCHAOAT-UHFFFAOYSA-N
XLogP5.14
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 71199927) is [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is NERIZZAQCHAOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-15-19(12-32-37-15)24(36)35-10-8-34(9-11-35)21-14-31-22(16-2-4-17(5-3-16)25(27,28)29)23(33-21)18-6-7-30-13-20(18)26/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 528.92 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 71199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).