2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine

C15H15F7N6S — CID 150590948

IUPAC2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(NC2CC(F)(F)C2)N(C2CC(F)(F)C2)C(c2csc(C(F)(F)F)n2)=N1
InChIInChI=1S/C15H15F7N6S/c16-13(17)1-6(2-13)24-12-27-11(23)26-9(28(12)7-3-14(18,19)4-7)8-5-29-10(25-8)15(20,21)22/h5-7,12,24H,1-4H2,(H2,23,27)
InChIKeyIPVXHSKVPADNJD-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.01
Rot. Bonds4

About 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine

2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine (PubChem CID 150590948) has the molecular formula C15H15F7N6S and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine
PubChem CID150590948
Molecular FormulaC15H15F7N6S
Molecular Weight444.38 g/mol
Exact Mass444.10
IUPAC Name2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(NC2CC(F)(F)C2)N(C2CC(F)(F)C2)C(c2csc(C(F)(F)F)n2)=N1
InChIInChI=1S/C15H15F7N6S/c16-13(17)1-6(2-13)24-12-27-11(23)26-9(28(12)7-3-14(18,19)4-7)8-5-29-10(25-8)15(20,21)22/h5-7,12,24H,1-4H2,(H2,23,27)
InChIKeyIPVXHSKVPADNJD-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine (CID 150590948) is 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine is NC1=NC(NC2CC(F)(F)C2)N(C2CC(F)(F)C2)C(c2csc(C(F)(F)F)n2)=N1.
What is the InChIKey of 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine?
The InChIKey is IPVXHSKVPADNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7N6S/c16-13(17)1-6(2-13)24-12-27-11(23)26-9(28(12)7-3-14(18,19)4-7)8-5-29-10(25-8)15(20,21)22/h5-7,12,24H,1-4H2,(H2,23,27).
What are the key properties of 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine?
2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine has a molecular weight of 444.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,1-bis(3,3-difluorocyclobutyl)-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-2H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 150590948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).