(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol

C34H34F10INO4 — CID 89081654

About (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol (PubChem CID 89081654) has the molecular formula C34H34F10INO4 and a molecular weight of 837.53 g/mol. Its IUPAC name is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol
• PubChem CID: 89081654
• Molecular Formula: C34H34F10INO4
• Molecular Weight: 837.53 g/mol
• Exact Mass: 837.14
• IUPAC Name: (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol
• SMILES: CCCC1OC(I)(N(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)c(F)cc2OC)[C@@H](C)[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O1
• InChI: InChI=1S/C34H34F10INO4/c1-6-7-29-49-34(45,50-29)46(18(4)30(47)19-10-22(32(39,40)41)13-23(11-19)33(42,43)44)16-20-12-21(31(36,37)38)8-9-24(20)26-14-25(17(2)3)27(35)15-28(26)48-5/h8-15,17-18,29-30,47H,6-7,16H2,1-5H3/t18-,29?,30-,34?/m0/s1
• InChIKey: NTDOZACUZYELKI-ATLAEJDJSA-N
• XLogP: 10.82
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.53
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol?

The IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol (CID 89081654) is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol.

What is the SMILES notation for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol?

The canonical SMILES for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol is CCCC1OC(I)(N(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)c(F)cc2OC)[C@@H](C)[C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O1.

What is the InChIKey of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol?

The InChIKey is NTDOZACUZYELKI-ATLAEJDJSA-N. The full InChI is InChI=1S/C34H34F10INO4/c1-6-7-29-49-34(45,50-29)46(18(4)30(47)19-10-22(32(39,40)41)13-23(11-19)33(42,43)44)16-20-12-21(31(36,37)38)8-9-24(20)26-14-25(17(2)3)27(35)15-28(26)48-5/h8-15,17-18,29-30,47H,6-7,16H2,1-5H3/t18-,29?,30-,34?/m0/s1.

What are the key properties of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol?

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol has a molecular weight of 837.53 g/mol, XLogP of 10.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(2-iodo-4-propyl-1,3-dioxetan-2-yl)amino]propan-1-ol is sourced from PubChem (CID 89081654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).