3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide

C30H42ClFN4O4S — CID 138546979

IUPAC3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
SMILESCCCS(=O)(=O)N1CCNCC1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H42ClFN4O4S/c1-4-13-41(38,39)36-12-11-33-17-25(36)9-10-26-28(32)18-34-19-29(26)35-30(37)16-27(22-5-7-24(31)8-6-22)23-14-20(2)40-21(3)15-23/h5-8,18-21,23,25,27,33H,4,9-17H2,1-3H3,(H,35,37)/t20-,21+,23?,25?,27?
InChIKeyHTJGADIAPSKRPY-YNBFQQSXSA-N
MW609.21 g/mol
LogP5.14
Rot. Bonds11

About 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide

3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide (PubChem CID 138546979) has the molecular formula C30H42ClFN4O4S and a molecular weight of 609.21 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
PubChem CID138546979
Molecular FormulaC30H42ClFN4O4S
Molecular Weight609.21 g/mol
Exact Mass608.26
IUPAC Name3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
SMILESCCCS(=O)(=O)N1CCNCC1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H42ClFN4O4S/c1-4-13-41(38,39)36-12-11-33-17-25(36)9-10-26-28(32)18-34-19-29(26)35-30(37)16-27(22-5-7-24(31)8-6-22)23-14-20(2)40-21(3)15-23/h5-8,18-21,23,25,27,33H,4,9-17H2,1-3H3,(H,35,37)/t20-,21+,23?,25?,27?
InChIKeyHTJGADIAPSKRPY-YNBFQQSXSA-N
XLogP5.14
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.21
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide (CID 138546979) is 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide is CCCS(=O)(=O)N1CCNCC1CCc1c(F)cncc1NC(=O)CC(c1ccc(Cl)cc1)C1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?
The InChIKey is HTJGADIAPSKRPY-YNBFQQSXSA-N. The full InChI is InChI=1S/C30H42ClFN4O4S/c1-4-13-41(38,39)36-12-11-33-17-25(36)9-10-26-28(32)18-34-19-29(26)35-30(37)16-27(22-5-7-24(31)8-6-22)23-14-20(2)40-21(3)15-23/h5-8,18-21,23,25,27,33H,4,9-17H2,1-3H3,(H,35,37)/t20-,21+,23?,25?,27?.
What are the key properties of 3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide?
3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide has a molecular weight of 609.21 g/mol, XLogP of 5.14, 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-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138546979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).