N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde

C32H41ClFN3O4S — CID 91410712

About N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde

N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde (PubChem CID 91410712) has the molecular formula C32H41ClFN3O4S and a molecular weight of 618.22 g/mol. Its IUPAC name is N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde.

Molecular Properties

• Compound Name: N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde
• PubChem CID: 91410712
• Molecular Formula: C32H41ClFN3O4S
• Molecular Weight: 618.22 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde
• SMILES: CC(=O)NCC1(N2CCN(C(=O)[C@@H]3CSC[C@H]3c3ccc(Cl)cc3)CC2)CCCCC1.COc1ccc(C=O)cc1F
• InChI: InChI=1S/C24H34ClN3O2S.C8H7FO2/c1-18(29)26-17-24(9-3-2-4-10-24)28-13-11-27(12-14-28)23(30)22-16-31-15-21(22)19-5-7-20(25)8-6-19;1-11-8-3-2-6(5-10)4-7(8)9/h5-8,21-22H,2-4,9-17H2,1H3,(H,26,29);2-5H,1H3/t21-,22+;/m0./s1
• InChIKey: DMWZTRULDYBGCG-UMIAIAFLSA-N
• XLogP: 5.42
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.22
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde?

The IUPAC name of N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde (CID 91410712) is N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde.

What is the SMILES notation for N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde?

The canonical SMILES for N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde is CC(=O)NCC1(N2CCN(C(=O)[C@@H]3CSC[C@H]3c3ccc(Cl)cc3)CC2)CCCCC1.COc1ccc(C=O)cc1F.

What is the InChIKey of N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde?

The InChIKey is DMWZTRULDYBGCG-UMIAIAFLSA-N. The full InChI is InChI=1S/C24H34ClN3O2S.C8H7FO2/c1-18(29)26-17-24(9-3-2-4-10-24)28-13-11-27(12-14-28)23(30)22-16-31-15-21(22)19-5-7-20(25)8-6-19;1-11-8-3-2-6(5-10)4-7(8)9/h5-8,21-22H,2-4,9-17H2,1H3,(H,26,29);2-5H,1H3/t21-,22+;/m0./s1.

What are the key properties of N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde?

N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde has a molecular weight of 618.22 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[(3R,4R)-4-(4-chlorophenyl)thiolane-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]acetamide;3-fluoro-4-methoxybenzaldehyde is sourced from PubChem (CID 91410712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).