N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C23H30F3N3O4 — CID 54581320

About N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54581320) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 54581320
• Molecular Formula: C23H30F3N3O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)[C@@H](CO)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H30F3N3O4/c1-13(2)19(12-30)27-11-18-20(22(32)28-16-4-3-5-17(31)10-16)29-33-21(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,13,16-17,19,27,30-31H,3-5,10-12H2,1-2H3,(H,28,32)/t16-,17+,19-/m1/s1
• InChIKey: BJXXTUUHHKNKSP-ZIFCJYIRSA-N
• XLogP: 3.50
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54581320) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)[C@@H](CO)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is BJXXTUUHHKNKSP-ZIFCJYIRSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-13(2)19(12-30)27-11-18-20(22(32)28-16-4-3-5-17(31)10-16)29-33-21(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,13,16-17,19,27,30-31H,3-5,10-12H2,1-2H3,(H,28,32)/t16-,17+,19-/m1/s1.

What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).