2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide

C28H36ClFN4OS — CID 138547091

IUPAC2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide
SMILESO=C(CC1(c2ccc(Cl)cc2)CCNCC1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2
InChIInChI=1S/C28H36ClFN4OS/c29-21-8-6-20(7-9-21)28(12-14-31-15-13-28)17-27(35)33-26-5-1-4-25(30)24(26)11-10-23-18-32-22-3-2-16-36-34(23)19-22/h1,4-9,22-23,31-32H,2-3,10-19H2,(H,33,35)/t22-,23?/m1/s1
InChIKeyNCTROXDTUHPVFD-WTQRLHSKSA-N
MW531.14 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide

2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide (PubChem CID 138547091) has the molecular formula C28H36ClFN4OS and a molecular weight of 531.14 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide
PubChem CID138547091
Molecular FormulaC28H36ClFN4OS
Molecular Weight531.14 g/mol
Exact Mass530.23
IUPAC Name2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide
SMILESO=C(CC1(c2ccc(Cl)cc2)CCNCC1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2
InChIInChI=1S/C28H36ClFN4OS/c29-21-8-6-20(7-9-21)28(12-14-31-15-13-28)17-27(35)33-26-5-1-4-25(30)24(26)11-10-23-18-32-22-3-2-16-36-34(23)19-22/h1,4-9,22-23,31-32H,2-3,10-19H2,(H,33,35)/t22-,23?/m1/s1
InChIKeyNCTROXDTUHPVFD-WTQRLHSKSA-N
XLogP5.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide (CID 138547091) is 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide is O=C(CC1(c2ccc(Cl)cc2)CCNCC1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide?
The InChIKey is NCTROXDTUHPVFD-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H36ClFN4OS/c29-21-8-6-20(7-9-21)28(12-14-31-15-13-28)17-27(35)33-26-5-1-4-25(30)24(26)11-10-23-18-32-22-3-2-16-36-34(23)19-22/h1,4-9,22-23,31-32H,2-3,10-19H2,(H,33,35)/t22-,23?/m1/s1.
What are the key properties of 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide?
2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide has a molecular weight of 531.14 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperidin-4-yl]-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 138547091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).