bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

C164H205F15N30O7 — CID 158640223

About bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (PubChem CID 158640223) has the molecular formula C164H205F15N30O7 and a molecular weight of 2993.62 g/mol. Its IUPAC name is bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.

Molecular Properties

• Compound Name: bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
• PubChem CID: 158640223
• Molecular Formula: C164H205F15N30O7
• Molecular Weight: 2993.62 g/mol
• Exact Mass: 2991.64
• IUPAC Name: bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
• SMILES: Cc1cc(-c2cn(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)c(C3CC3)n2)cnc1N.Cc1cc(-c2cn(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)c(C3CC3)n2)cnc1N.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C(C)C)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCOC[C@@H]5C)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCOC[C@@H]5C)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F
• InChI: InChI=1S/4C24H29F3N4O.C24H31F3N4O.2C22H29N5O/c2*1-13-12-32-6-5-30(13)17-8-18-19(9-17)22(18)31-11-21(29-23(31)15-3-4-15)16-7-20(24(25,26)27)14(2)28-10-16;2*1-14-20(24(25,26)27)9-16(12-28-14)21-13-31(23(29-21)15-3-4-15)22-18-10-17(11-19(18)22)30-5-2-7-32-8-6-30;1-14(2)23-29-21(16-9-20(24(25,26)27)15(3)28-12-16)13-31(23)22-18-10-17(11-19(18)22)30-5-4-7-32-8-6-30;2*1-13-8-15(11-24-21(13)23)19-12-27(22(25-19)14-2-3-14)20-17-9-16(10-18(17)20)26-4-6-28-7-5-26/h2*7,10-11,13,15,17-19,22H,3-6,8-9,12H2,1-2H3;2*9,12-13,15,17-19,22H,2-8,10-11H2,1H3;9,12-14,17-19,22H,4-8,10-11H2,1-3H3;2*8,11-12,14,16-18,20H,2-7,9-10H2,1H3,(H2,23,24)/t2*13-,17?,18-,19+,22?;3*17?,18-,19+,22?;2*16?,17-,18+,20?/m00...../s1
• InChIKey: IAGZUNTWKXMBEA-WCTIVUSMSA-N
• XLogP: 30.34
• TPSA: 354.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.62
LogP ≤ 5	30.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?

The IUPAC name of bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (CID 158640223) is bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.

What is the SMILES notation for bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?

The canonical SMILES for bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is Cc1cc(-c2cn(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)c(C3CC3)n2)cnc1N.Cc1cc(-c2cn(C3[C@H]4CC(N5CCOCC5)C[C@@H]34)c(C3CC3)n2)cnc1N.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C(C)C)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCCOCC5)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCOC[C@@H]5C)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.Cc1ncc(-c2cn(C3[C@H]4CC(N5CCOC[C@@H]5C)C[C@@H]34)c(C3CC3)n2)cc1C(F)(F)F.

What is the InChIKey of bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?

The InChIKey is IAGZUNTWKXMBEA-WCTIVUSMSA-N. The full InChI is InChI=1S/4C24H29F3N4O.C24H31F3N4O.2C22H29N5O/c2*1-13-12-32-6-5-30(13)17-8-18-19(9-17)22(18)31-11-21(29-23(31)15-3-4-15)16-7-20(24(25,26)27)14(2)28-10-16;2*1-14-20(24(25,26)27)9-16(12-28-14)21-13-31(23(29-21)15-3-4-15)22-18-10-17(11-19(18)22)30-5-2-7-32-8-6-30;1-14(2)23-29-21(16-9-20(24(25,26)27)15(3)28-12-16)13-31(23)22-18-10-17(11-19(18)22)30-5-4-7-32-8-6-30;2*1-13-8-15(11-24-21(13)23)19-12-27(22(25-19)14-2-3-14)20-17-9-16(10-18(17)20)26-4-6-28-7-5-26/h2*7,10-11,13,15,17-19,22H,3-6,8-9,12H2,1-2H3;2*9,12-13,15,17-19,22H,2-8,10-11H2,1H3;9,12-14,17-19,22H,4-8,10-11H2,1-3H3;2*8,11-12,14,16-18,20H,2-7,9-10H2,1H3,(H2,23,24)/t2*13-,17?,18-,19+,22?;3*17?,18-,19+,22?;2*16?,17-,18+,20?/m00...../s1.

What are the key properties of bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?

bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane has a molecular weight of 2993.62 g/mol, XLogP of 30.34, 28 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is sourced from PubChem (CID 158640223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).