N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

C31H42FN3O5 — CID 24785690

About N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 24785690) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 24785690
• Molecular Formula: C31H42FN3O5
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: CCNC(=O)COc1ccc(F)cc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C31H42FN3O5/c1-2-33-28(36)19-38-25-12-11-22(32)16-21(25)17-23-26-13-14-27(40-26)29(23)31-35-24(18-39-31)30(37)34-15-7-6-10-20-8-4-3-5-9-20/h11-12,16,18,20,23,26-27,29H,2-10,13-15,17,19H2,1H3,(H,33,36)(H,34,37)/t23-,26-,27+,29-/m0/s1
• InChIKey: FPMMMZJJCYYVIK-QIBGPLTASA-N
• XLogP: 5.31
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (CID 24785690) is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is CCNC(=O)COc1ccc(F)cc1C[C@@H]1[C@H](c2nc(C(=O)NCCCCC3CCCCC3)co2)[C@H]2CC[C@@H]1O2.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is FPMMMZJJCYYVIK-QIBGPLTASA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-2-33-28(36)19-38-25-12-11-22(32)16-21(25)17-23-26-13-14-27(40-26)29(23)31-35-24(18-39-31)30(37)34-15-7-6-10-20-8-4-3-5-9-20/h11-12,16,18,20,23,26-27,29H,2-10,13-15,17,19H2,1H3,(H,33,36)(H,34,37)/t23-,26-,27+,29-/m0/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 555.69 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 24785690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).