N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C27H28F3N5O4 — CID 76807347

About N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 76807347) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 76807347
• Molecular Formula: C27H28F3N5O4
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: CNC(=O)C(NC(=O)c1ccc(-c2ccc(CNC(=O)c3ccnc(C(F)(F)F)n3)cc2)o1)C1CCCCC1
• InChI: InChI=1S/C27H28F3N5O4/c1-31-25(38)22(18-5-3-2-4-6-18)35-24(37)21-12-11-20(39-21)17-9-7-16(8-10-17)15-33-23(36)19-13-14-32-26(34-19)27(28,29)30/h7-14,18,22H,2-6,15H2,1H3,(H,31,38)(H,33,36)(H,35,37)
• InChIKey: MEKOPADEVPZZSI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 126.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 76807347) is N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CNC(=O)C(NC(=O)c1ccc(-c2ccc(CNC(=O)c3ccnc(C(F)(F)F)n3)cc2)o1)C1CCCCC1.

What is the InChIKey of N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is MEKOPADEVPZZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-31-25(38)22(18-5-3-2-4-6-18)35-24(37)21-12-11-20(39-21)17-9-7-16(8-10-17)15-33-23(36)19-13-14-32-26(34-19)27(28,29)30/h7-14,18,22H,2-6,15H2,1H3,(H,31,38)(H,33,36)(H,35,37).

What are the key properties of N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 76807347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).