N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

C29H36ClFN4O3 — CID 98440076

About N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 98440076) has the molecular formula C29H36ClFN4O3 and a molecular weight of 543.08 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• PubChem CID: 98440076
• Molecular Formula: C29H36ClFN4O3
• Molecular Weight: 543.08 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• SMILES: CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H36ClFN4O3/c1-29(2,3)19-27(36)34(13-12-33-14-16-38-17-15-33)20-28(37)35-26(23-6-4-5-7-24(23)30)18-25(32-35)21-8-10-22(31)11-9-21/h4-11,26H,12-20H2,1-3H3/t26-/m0/s1
• InChIKey: YEYYYTCVZBCPKM-SANMLTNESA-N
• XLogP: 4.75
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The IUPAC name of N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (CID 98440076) is N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

What is the SMILES notation for N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The canonical SMILES for N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl.

What is the InChIKey of N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

The InChIKey is YEYYYTCVZBCPKM-SANMLTNESA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c1-29(2,3)19-27(36)34(13-12-33-14-16-38-17-15-33)20-28(37)35-26(23-6-4-5-7-24(23)30)18-25(32-35)21-8-10-22(31)11-9-21/h4-11,26H,12-20H2,1-3H3/t26-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?

N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 543.08 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 98440076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).