N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C₂₆H₃₀F₄N₆O₄ — CID 176766139

About N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 176766139) has the molecular formula C₂₆H₃₀F₄N₆O₄ and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 176766139
• Molecular Formula: C₂₆H₃₀F₄N₆O₄
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
• SMILES: COC[C@H](c1ccc2oc(CNC(=O)c3ccnn3C)nc2c1C1CCC(F)CC1)N1C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H30F4N6O4/c1-35-17(9-10-32-35)24(37)31-11-21-34-23-19(40-21)8-7-16(22(23)14-3-5-15(27)6-4-14)18(13-39-2)36-12-20(26(28,29)30)33-25(36)38/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,31,37)(H,33,38)/t14?,15?,18-,20+/m1/s1
• InChIKey: HDHUTJKUGUPMMX-KUIQPFCPSA-N
• XLogP: 4.13
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 176766139) is N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is COC[C@H](c1ccc2oc(CNC(=O)c3ccnn3C)nc2c1C1CCC(F)CC1)N1C[C@@H](C(F)(F)F)NC1=O.

What is the InChIKey of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is HDHUTJKUGUPMMX-KUIQPFCPSA-N. The full InChI is InChI=1S/C26H30F4N6O4/c1-35-17(9-10-32-35)24(37)31-11-21-34-23-19(40-21)8-7-16(22(23)14-3-5-15(27)6-4-14)18(13-39-2)36-12-20(26(28,29)30)33-25(36)38/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,31,37)(H,33,38)/t14?,15?,18-,20+/m1/s1.

What are the key properties of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?

N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 176766139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176766139 — identifiers, structure, computed properties (public domain)

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