N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C21H22FN3O3 — CID 162656129

About N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 162656129) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
• PubChem CID: 162656129
• Molecular Formula: C21H22FN3O3
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.16
• IUPAC Name: N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
• SMILES: COc1cc(C(=O)N[C@@H](c2ccccc2F)C(C)(C)O)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C21H22FN3O3/c1-21(2,27)19(16-6-4-5-7-17(16)22)25-20(26)13-8-9-15(18(10-13)28-3)14-11-23-24-12-14/h4-12,19,27H,1-3H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: UHTJASDMENLSNM-IBGZPJMESA-N
• XLogP: 3.47
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?

The IUPAC name of N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 162656129) is N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

What is the SMILES notation for N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?

The canonical SMILES for N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H](c2ccccc2F)C(C)(C)O)ccc1-c1cn[nH]c1.

What is the InChIKey of N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?

The InChIKey is UHTJASDMENLSNM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-21(2,27)19(16-6-4-5-7-17(16)22)25-20(26)13-8-9-15(18(10-13)28-3)14-11-23-24-12-14/h4-12,19,27H,1-3H3,(H,23,24)(H,25,26)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?

N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 383.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 162656129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).