3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

C28H38F2N4O2S — CID 138547249

IUPAC3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
SMILESCCCSN1CCNC[C@@H]1CCc1c(F)cncc1NC(=O)CC(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H38F2N4O2S/c1-2-15-37-34-12-11-31-17-23(34)7-8-24-26(30)18-32-19-27(24)33-28(35)16-25(21-9-13-36-14-10-21)20-3-5-22(29)6-4-20/h3-6,18-19,21,23,25,31H,2,7-17H2,1H3,(H,33,35)/t23-,25?/m0/s1
InChIKeyYORLSXPOLNHGSC-LFQPHHBNSA-N
MW532.70 g/mol
LogP5.16
Rot. Bonds11

About 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (PubChem CID 138547249) has the molecular formula C28H38F2N4O2S and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
PubChem CID138547249
Molecular FormulaC28H38F2N4O2S
Molecular Weight532.70 g/mol
Exact Mass532.27
IUPAC Name3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
SMILESCCCSN1CCNC[C@@H]1CCc1c(F)cncc1NC(=O)CC(c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H38F2N4O2S/c1-2-15-37-34-12-11-31-17-23(34)7-8-24-26(30)18-32-19-27(24)33-28(35)16-25(21-9-13-36-14-10-21)20-3-5-22(29)6-4-20/h3-6,18-19,21,23,25,31H,2,7-17H2,1H3,(H,33,35)/t23-,25?/m0/s1
InChIKeyYORLSXPOLNHGSC-LFQPHHBNSA-N
XLogP5.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (CID 138547249) is 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is CCCSN1CCNC[C@@H]1CCc1c(F)cncc1NC(=O)CC(c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?
The InChIKey is YORLSXPOLNHGSC-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H38F2N4O2S/c1-2-15-37-34-12-11-31-17-23(34)7-8-24-26(30)18-32-19-27(24)33-28(35)16-25(21-9-13-36-14-10-21)20-3-5-22(29)6-4-20/h3-6,18-19,21,23,25,31H,2,7-17H2,1H3,(H,33,35)/t23-,25?/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide?
3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide has a molecular weight of 532.70 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 138547249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).