5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C23H34ClF3N4OS — CID 126694331

IUPAC5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESFC(F)(F)CCSN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4OS/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-32-16-17-1-9-31(10-2-17)33-12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2
InChIKeyJBOLBOWGBONJFJ-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.70
Rot. Bonds10

About 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 126694331) has the molecular formula C23H34ClF3N4OS and a molecular weight of 507.07 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID126694331
Molecular FormulaC23H34ClF3N4OS
Molecular Weight507.07 g/mol
Exact Mass506.21
IUPAC Name5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESFC(F)(F)CCSN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4OS/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-32-16-17-1-9-31(10-2-17)33-12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2
InChIKeyJBOLBOWGBONJFJ-UHFFFAOYSA-N
XLogP5.70
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 126694331) is 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is FC(F)(F)CCSN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is JBOLBOWGBONJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N4OS/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-32-16-17-1-9-31(10-2-17)33-12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2.
What are the key properties of 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 507.07 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfanyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 126694331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).