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

C29H29Cl2F3N4O5 — CID 6705574

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

(2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6705574) has the molecular formula C29H29Cl2F3N4O5 and a molecular weight of 641.47 g/mol. Its IUPAC name is (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6705574
• Molecular Formula: C29H29Cl2F3N4O5
• Molecular Weight: 641.47 g/mol
• Exact Mass: 640.15
• IUPAC Name: (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@H]1Cn1cnc(Cl)c1Cl
• InChI: InChI=1S/C29H29Cl2F3N4O5/c1-16-22(13-37-15-35-24(30)25(37)31)42-27(43-23(16)18-6-4-17(14-39)5-7-18)19-8-10-20(11-9-19)36-26(40)21-3-2-12-38(21)28(41)29(32,33)34/h4-11,15-16,21-23,27,39H,2-3,12-14H2,1H3,(H,36,40)/t16-,21+,22+,23?,27+/m1/s1
• InChIKey: WUXFPDZZBADOPP-CJDWIIFLSA-N
• XLogP: 5.67
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.47
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6705574) is (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@H]1Cn1cnc(Cl)c1Cl.

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

The InChIKey is WUXFPDZZBADOPP-CJDWIIFLSA-N. The full InChI is InChI=1S/C29H29Cl2F3N4O5/c1-16-22(13-37-15-35-24(30)25(37)31)42-27(43-23(16)18-6-4-17(14-39)5-7-18)19-8-10-20(11-9-19)36-26(40)21-3-2-12-38(21)28(41)29(32,33)34/h4-11,15-16,21-23,27,39H,2-3,12-14H2,1H3,(H,36,40)/t16-,21+,22+,23?,27+/m1/s1.

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

(2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 641.47 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6705574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).