3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide

C30H42ClFN4O2S — CID 138547319

About 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide

3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide (PubChem CID 138547319) has the molecular formula C30H42ClFN4O2S and a molecular weight of 577.21 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
• PubChem CID: 138547319
• Molecular Formula: C30H42ClFN4O2S
• Molecular Weight: 577.21 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
• SMILES: CCCSN1CCNC[C@@H]1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C30H42ClFN4O2S/c1-4-15-39-36-13-12-33-18-24(36)9-10-25-27(32)19-34-20-28(25)35-29(37)16-26(21-5-7-23(31)8-6-21)22-11-14-38-30(2,3)17-22/h5-8,19-20,22,24,26,33H,4,9-18H2,1-3H3,(H,35,37)/t22?,24-,26?/m0/s1
• InChIKey: WZBXDVYNORDITC-NEQFMPMPSA-N
• XLogP: 6.46
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.21
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide (CID 138547319) is 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide is CCCSN1CCNC[C@@H]1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOC(C)(C)C1.

What is the InChIKey of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?

The InChIKey is WZBXDVYNORDITC-NEQFMPMPSA-N. The full InChI is InChI=1S/C30H42ClFN4O2S/c1-4-15-39-36-13-12-33-18-24(36)9-10-25-27(32)19-34-20-28(25)35-29(37)16-26(21-5-7-23(31)8-6-21)22-11-14-38-30(2,3)17-22/h5-8,19-20,22,24,26,33H,4,9-18H2,1-3H3,(H,35,37)/t22?,24-,26?/m0/s1.

What are the key properties of 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide?

3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide has a molecular weight of 577.21 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138547319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).