N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

C31H29F4N5O5 — CID 98419398

About N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98419398) has the molecular formula C31H29F4N5O5 and a molecular weight of 627.60 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 98419398
• Molecular Formula: C31H29F4N5O5
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.21
• IUPAC Name: N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H29F4N5O5/c32-25-9-3-22(4-10-25)28-19-27(21-5-11-26(12-6-21)40(43)44)36-39(28)29(41)20-38(14-13-37-15-17-45-18-16-37)30(42)23-1-7-24(8-2-23)31(33,34)35/h1-12,28H,13-20H2/t28-/m1/s1
• InChIKey: ANRQYMXEVOKAEX-MUUNZHRXSA-N
• XLogP: 4.91
• TPSA: 108.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (CID 98419398) is N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(F)cc1.

What is the InChIKey of N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide?

The InChIKey is ANRQYMXEVOKAEX-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H29F4N5O5/c32-25-9-3-22(4-10-25)28-19-27(21-5-11-26(12-6-21)40(43)44)36-39(28)29(41)20-38(14-13-37-15-17-45-18-16-37)30(42)23-1-7-24(8-2-23)31(33,34)35/h1-12,28H,13-20H2/t28-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide?

N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 627.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98419398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).