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

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 Name	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
Molecular Formula	C28H36ClFN4OS
Molecular Weight	531.14 g/mol
Exact Mass	530.23
IUPAC Name	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
SMILES	O=C(CC1(c2ccc(Cl)cc2)CCNCC1)Nc1cccc(F)c1CCC1CN[C@@H]2CCCSN1C2
InChI	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
InChIKey	NCTROXDTUHPVFD-WTQRLHSKSA-N
XLogP	5.15
TPSA	56.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.14
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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).