(2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C32H40F3N3O6 — CID 6688766

About (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6688766) has the molecular formula C32H40F3N3O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6688766
• Molecular Formula: C32H40F3N3O6
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.29
• IUPAC Name: (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: COC[C@@H]1CCCN1C[C@@H]1O[C@H](c2cccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C32H40F3N3O6/c1-20-27(17-37-14-4-8-25(37)19-42-2)43-30(44-28(20)22-12-10-21(18-39)11-13-22)23-6-3-7-24(16-23)36-29(40)26-9-5-15-38(26)31(41)32(33,34)35/h3,6-7,10-13,16,20,25-28,30,39H,4-5,8-9,14-15,17-19H2,1-2H3,(H,36,40)/t20-,25+,26+,27+,28?,30+/m1/s1
• InChIKey: CYUBMEKYUBHCNP-CINXQQMFSA-N
• XLogP: 4.57
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6688766) is (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is COC[C@@H]1CCCN1C[C@@H]1O[C@H](c2cccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

What is the InChIKey of (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is CYUBMEKYUBHCNP-CINXQQMFSA-N. The full InChI is InChI=1S/C32H40F3N3O6/c1-20-27(17-37-14-4-8-25(37)19-42-2)43-30(44-28(20)22-12-10-21(18-39)11-13-22)23-6-3-7-24(16-23)36-29(40)26-9-5-15-38(26)31(41)32(33,34)35/h3,6-7,10-13,16,20,25-28,30,39H,4-5,8-9,14-15,17-19H2,1-2H3,(H,36,40)/t20-,25+,26+,27+,28?,30+/m1/s1.

What are the key properties of (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6688766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).