5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine

C25H24ClF6N3O — CID 22248877

IUPAC5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C25H24ClF6N3O/c1-5-16(6-2)34-22-13(3)33-21(23(35-22)36-4)18-10-8-14(24(27,28)29)11-19(18)17-9-7-15(12-20(17)26)25(30,31)32/h7-12,16H,5-6H2,1-4H3,(H,34,35)
InChIKeyOSHVTLMVDXKQIN-UHFFFAOYSA-N
MW531.93 g/mol
LogP8.42
Rot. Bonds7

About 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine

5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine (PubChem CID 22248877) has the molecular formula C25H24ClF6N3O and a molecular weight of 531.93 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine
PubChem CID22248877
Molecular FormulaC25H24ClF6N3O
Molecular Weight531.93 g/mol
Exact Mass531.15
IUPAC Name5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C25H24ClF6N3O/c1-5-16(6-2)34-22-13(3)33-21(23(35-22)36-4)18-10-8-14(24(27,28)29)11-19(18)17-9-7-15(12-20(17)26)25(30,31)32/h7-12,16H,5-6H2,1-4H3,(H,34,35)
InChIKeyOSHVTLMVDXKQIN-UHFFFAOYSA-N
XLogP8.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine (CID 22248877) is 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine is CCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2Cl)nc1C.
What is the InChIKey of 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is OSHVTLMVDXKQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N3O/c1-5-16(6-2)34-22-13(3)33-21(23(35-22)36-4)18-10-8-14(24(27,28)29)11-19(18)17-9-7-15(12-20(17)26)25(30,31)32/h7-12,16H,5-6H2,1-4H3,(H,34,35).
What are the key properties of 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine?
5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 531.93 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 22248877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).