N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

C30H26F4N4O4 — CID 118878958

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 118878958) has the molecular formula C30H26F4N4O4 and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
• PubChem CID: 118878958
• Molecular Formula: C30H26F4N4O4
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
• SMILES: COc1cc(C(=O)[C@]2(c3cccc(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)c3)CC(O)CN2)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C30H26F4N4O4/c1-42-26-10-18(5-6-25(26)20-14-37-38-15-20)27(40)29(12-24(39)16-36-29)21-4-2-3-19(9-21)28(41)35-13-17-7-22(30(32,33)34)11-23(31)8-17/h2-11,14-15,24,36,39H,12-13,16H2,1H3,(H,35,41)(H,37,38)/t24?,29-/m1/s1
• InChIKey: QEUFCBLHVDGSLJ-HOINCLMKSA-N
• XLogP: 4.61
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?

The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 118878958) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?

The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is COc1cc(C(=O)[C@]2(c3cccc(C(=O)NCc4cc(F)cc(C(F)(F)F)c4)c3)CC(O)CN2)ccc1-c1cn[nH]c1.

What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?

The InChIKey is QEUFCBLHVDGSLJ-HOINCLMKSA-N. The full InChI is InChI=1S/C30H26F4N4O4/c1-42-26-10-18(5-6-25(26)20-14-37-38-15-20)27(40)29(12-24(39)16-36-29)21-4-2-3-19(9-21)28(41)35-13-17-7-22(30(32,33)34)11-23(31)8-17/h2-11,14-15,24,36,39H,12-13,16H2,1H3,(H,35,41)(H,37,38)/t24?,29-/m1/s1.

What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 582.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-2-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 118878958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).