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

C28H27Cl2F3N4O5 — CID 4229773

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

N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 4229773) has the molecular formula C28H27Cl2F3N4O5 and a molecular weight of 627.45 g/mol. Its IUPAC name is N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 4229773
• Molecular Formula: C28H27Cl2F3N4O5
• Molecular Weight: 627.45 g/mol
• Exact Mass: 626.13
• IUPAC Name: N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1)C1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C28H27Cl2F3N4O5/c29-23-24(30)36(15-34-23)13-20-12-22(17-5-3-16(14-38)4-6-17)42-26(41-20)18-7-9-19(10-8-18)35-25(39)21-2-1-11-37(21)27(40)28(31,32)33/h3-10,15,20-22,26,38H,1-2,11-14H2,(H,35,39)
• InChIKey: PHFIMSWBDVNEFA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 4229773) is N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1)C1CCCN1C(=O)C(F)(F)F.

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

The InChIKey is PHFIMSWBDVNEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N4O5/c29-23-24(30)36(15-34-23)13-20-12-22(17-5-3-16(14-38)4-6-17)42-26(41-20)18-7-9-19(10-8-18)35-25(39)21-2-1-11-37(21)27(40)28(31,32)33/h3-10,15,20-22,26,38H,1-2,11-14H2,(H,35,39).

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

N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 627.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4229773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).