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

C18H21ClF3N3O2 — CID 10179338

IUPAC5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1OC
InChIInChI=1S/C18H21ClF3N3O2/c1-5-11(6-2)23-15-17(27-4)24-14(16(25-15)26-3)12-8-7-10(9-13(12)19)18(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,23,25)
InChIKeyXVFPFFHCUVTIMK-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.43
Rot. Bonds7

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

5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine (PubChem CID 10179338) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine
PubChem CID10179338
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1OC
InChIInChI=1S/C18H21ClF3N3O2/c1-5-11(6-2)23-15-17(27-4)24-14(16(25-15)26-3)12-8-7-10(9-13(12)19)18(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,23,25)
InChIKeyXVFPFFHCUVTIMK-UHFFFAOYSA-N
XLogP5.43
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine (CID 10179338) is 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine is CCC(CC)Nc1nc(OC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1OC.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is XVFPFFHCUVTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-5-11(6-2)23-15-17(27-4)24-14(16(25-15)26-3)12-8-7-10(9-13(12)19)18(20,21)22/h7-9,11H,5-6H2,1-4H3,(H,23,25).
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine?
5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 403.83 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 10179338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).