2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole

C16H18F3N3S — CID 160571242

IUPAC2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(CF)cs2)n1
InChIInChI=1S/C16H18F3N3S/c1-10-6-12(7-11-2-4-16(18,19)5-3-11)21-14(20-10)15-22-13(8-17)9-23-15/h6,9,11H,2-5,7-8H2,1H3
InChIKeyRAORLUFHLNZFFI-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.75
Rot. Bonds4

About 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole

2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole (PubChem CID 160571242) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole
PubChem CID160571242
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole
SMILESCc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(CF)cs2)n1
InChIInChI=1S/C16H18F3N3S/c1-10-6-12(7-11-2-4-16(18,19)5-3-11)21-14(20-10)15-22-13(8-17)9-23-15/h6,9,11H,2-5,7-8H2,1H3
InChIKeyRAORLUFHLNZFFI-UHFFFAOYSA-N
XLogP4.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole (CID 160571242) is 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole is Cc1cc(CC2CCC(F)(F)CC2)nc(-c2nc(CF)cs2)n1.
What is the InChIKey of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole?
The InChIKey is RAORLUFHLNZFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-10-6-12(7-11-2-4-16(18,19)5-3-11)21-14(20-10)15-22-13(8-17)9-23-15/h6,9,11H,2-5,7-8H2,1H3.
What are the key properties of 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole?
2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole has a molecular weight of 341.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluorocyclohexyl)methyl]-6-methylpyrimidin-2-yl]-4-(fluoromethyl)-1,3-thiazole is sourced from PubChem (CID 160571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).