N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

C27H28F3N7O3 — CID 167275331

About N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (PubChem CID 167275331) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
• PubChem CID: 167275331
• Molecular Formula: C27H28F3N7O3
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
• SMILES: Cn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC3CCC[C@@H]3O)cc(C(F)(F)F)c2O)c1
• InChI: InChI=1S/C27H28F3N7O3/c1-36-14-32-35-25(36)18-13-33-37(2)23(18)16-5-3-6-17(11-16)26(40)34-21-10-15(9-19(24(21)39)27(28,29)30)12-31-20-7-4-8-22(20)38/h3,5-6,9-11,13-14,20,22,31,38-39H,4,7-8,12H2,1-2H3,(H,34,40)/t20?,22-/m0/s1
• InChIKey: DJMXBRYFUIFIII-IAXKEJLGSA-N
• XLogP: 3.86
• TPSA: 130.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?

The IUPAC name of N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (CID 167275331) is N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.

What is the SMILES notation for N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?

The canonical SMILES for N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is Cn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC3CCC[C@@H]3O)cc(C(F)(F)F)c2O)c1.

What is the InChIKey of N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?

The InChIKey is DJMXBRYFUIFIII-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-36-14-32-35-25(36)18-13-33-37(2)23(18)16-5-3-6-17(11-16)26(40)34-21-10-15(9-19(24(21)39)27(28,29)30)12-31-20-7-4-8-22(20)38/h3,5-6,9-11,13-14,20,22,31,38-39H,4,7-8,12H2,1-2H3,(H,34,40)/t20?,22-/m0/s1.

What are the key properties of N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?

N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide has a molecular weight of 555.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[[[(2S)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 167275331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).