(2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C39H37F3N4O5 — CID 6694714

About (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6694714) has the molecular formula C39H37F3N4O5 and a molecular weight of 698.74 g/mol. Its IUPAC name is (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6694714
• Molecular Formula: C39H37F3N4O5
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.27
• IUPAC Name: (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C39H37F3N4O5/c40-39(41,42)38(49)46-18-4-9-34(46)36(48)43-21-26-5-3-6-30(19-26)27-14-16-29(17-15-27)37-50-31(22-45-24-44-32-7-1-2-8-33(32)45)20-35(51-37)28-12-10-25(23-47)11-13-28/h1-3,5-8,10-17,19,24,31,34-35,37,47H,4,9,18,20-23H2,(H,43,48)/t31-,34-,35+,37+/m0/s1
• InChIKey: HFOJHBWBZNQFKR-ATEXQFAISA-N
• XLogP: 6.61
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6694714) is (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F.

What is the InChIKey of (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is HFOJHBWBZNQFKR-ATEXQFAISA-N. The full InChI is InChI=1S/C39H37F3N4O5/c40-39(41,42)38(49)46-18-4-9-34(46)36(48)43-21-26-5-3-6-30(19-26)27-14-16-29(17-15-27)37-50-31(22-45-24-44-32-7-1-2-8-33(32)45)20-35(51-37)28-12-10-25(23-47)11-13-28/h1-3,5-8,10-17,19,24,31,34-35,37,47H,4,9,18,20-23H2,(H,43,48)/t31-,34-,35+,37+/m0/s1.

What are the key properties of (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 698.74 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6694714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).