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

C28H32ClFN4O3 — CID 93132742

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

N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (PubChem CID 93132742) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• PubChem CID: 93132742
• Molecular Formula: C28H32ClFN4O3
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.21
• IUPAC Name: N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• SMILES: O=C(C1CCC1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H32ClFN4O3/c29-22-10-8-20(9-11-22)26-18-25(23-6-1-2-7-24(23)30)31-34(26)27(35)19-33(28(36)21-4-3-5-21)13-12-32-14-16-37-17-15-32/h1-2,6-11,21,26H,3-5,12-19H2/t26-/m0/s1
• InChIKey: SPBNESBNDJVFKF-SANMLTNESA-N
• XLogP: 4.12
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (CID 93132742) is N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

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

The canonical SMILES for N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is O=C(C1CCC1)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is SPBNESBNDJVFKF-SANMLTNESA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c29-22-10-8-20(9-11-22)26-18-25(23-6-1-2-7-24(23)30)31-34(26)27(35)19-33(28(36)21-4-3-5-21)13-12-32-14-16-37-17-15-32/h1-2,6-11,21,26H,3-5,12-19H2/t26-/m0/s1.

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

N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide has a molecular weight of 527.04 g/mol, XLogP of 4.12, 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-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 93132742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).