1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol

C29H35F5N4O2 — CID 59599216

About 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol (PubChem CID 59599216) has the molecular formula C29H35F5N4O2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
• PubChem CID: 59599216
• Molecular Formula: C29H35F5N4O2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.27
• IUPAC Name: 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
• SMILES: CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)Nc3nnc(C(F)(F)F)o3)CCCCC2)c1
• InChI: InChI=1S/C29H35F5N4O2/c1-27(2,3)19-8-7-9-20(15-19)28(10-5-4-6-11-28)35-17-24(39)23(14-18-12-21(30)16-22(31)13-18)36-26-38-37-25(40-26)29(32,33)34/h7-9,12-13,15-16,23-24,35,39H,4-6,10-11,14,17H2,1-3H3,(H,36,38)
• InChIKey: JOKBRQICIADJLP-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 83.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol?

The IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol (CID 59599216) is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol.

What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol?

The canonical SMILES for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol is CC(C)(C)c1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)Nc3nnc(C(F)(F)F)o3)CCCCC2)c1.

What is the InChIKey of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol?

The InChIKey is JOKBRQICIADJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5N4O2/c1-27(2,3)19-8-7-9-20(15-19)28(10-5-4-6-11-28)35-17-24(39)23(14-18-12-21(30)16-22(31)13-18)36-26-38-37-25(40-26)29(32,33)34/h7-9,12-13,15-16,23-24,35,39H,4-6,10-11,14,17H2,1-3H3,(H,36,38).

What are the key properties of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol?

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol has a molecular weight of 566.62 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol is sourced from PubChem (CID 59599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).