5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide

C23H25F3N4O3S — CID 42824968

About 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide

5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (PubChem CID 42824968) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• PubChem CID: 42824968
• Molecular Formula: C23H25F3N4O3S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.16
• IUPAC Name: 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• SMILES: CN(c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccco3)o2)n1)C1CCCCC1
• InChI: InChI=1S/C23H25F3N4O3S/c1-30(15-6-3-2-4-7-15)20-12-19(23(24,25)26)28-22(29-20)34-14-17-9-10-18(33-17)21(31)27-13-16-8-5-11-32-16/h5,8-12,15H,2-4,6-7,13-14H2,1H3,(H,27,31)
• InChIKey: IXGLLTWFQRXUSX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (CID 42824968) is 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide is CN(c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccco3)o2)n1)C1CCCCC1.

What is the InChIKey of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide?

The InChIKey is IXGLLTWFQRXUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-30(15-6-3-2-4-7-15)20-12-19(23(24,25)26)28-22(29-20)34-14-17-9-10-18(33-17)21(31)27-13-16-8-5-11-32-16/h5,8-12,15H,2-4,6-7,13-14H2,1H3,(H,27,31).

What are the key properties of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide?

5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42824968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).