(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide

C34H41F5N6O2 — CID 140907754

About (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide

(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 140907754) has the molecular formula C34H41F5N6O2 and a molecular weight of 660.73 g/mol. Its IUPAC name is (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 140907754
• Molecular Formula: C34H41F5N6O2
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.32
• IUPAC Name: (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(Cn2ccnc2NC(=O)[C@]2(F)CN(C3CCN(CCO)CC3)C[C@H]2c2ccc(F)cc2F)c(N2CCC(F)(F)CC2)c1
• InChI: InChI=1S/C34H41F5N6O2/c1-23-2-3-24(30(18-23)43-13-8-33(37,38)9-14-43)20-44-15-10-40-32(44)41-31(47)34(39)22-45(26-6-11-42(12-7-26)16-17-46)21-28(34)27-5-4-25(35)19-29(27)36/h2-5,10,15,18-19,26,28,46H,6-9,11-14,16-17,20-22H2,1H3,(H,40,41,47)/t28-,34-/m0/s1
• InChIKey: LLXGDDNQLSFQPG-GVYVVWIYSA-N
• XLogP: 4.96
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide (CID 140907754) is (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide is Cc1ccc(Cn2ccnc2NC(=O)[C@]2(F)CN(C3CCN(CCO)CC3)C[C@H]2c2ccc(F)cc2F)c(N2CCC(F)(F)CC2)c1.

What is the InChIKey of (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is LLXGDDNQLSFQPG-GVYVVWIYSA-N. The full InChI is InChI=1S/C34H41F5N6O2/c1-23-2-3-24(30(18-23)43-13-8-33(37,38)9-14-43)20-44-15-10-40-32(44)41-31(47)34(39)22-45(26-6-11-42(12-7-26)16-17-46)21-28(34)27-5-4-25(35)19-29(27)36/h2-5,10,15,18-19,26,28,46H,6-9,11-14,16-17,20-22H2,1H3,(H,40,41,47)/t28-,34-/m0/s1.

What are the key properties of (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide?

(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 660.73 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 140907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).