2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone

C27H32ClF3N4O2 — CID 78117122

IUPAC2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC(F)(F)CC1
InChIInChI=1S/C27H32ClF3N4O2/c28-21-16-32-26(33-17-21)35-8-3-18(4-9-35)23-13-19(23)5-12-37-22-2-1-20(24(29)15-22)14-25(36)34-10-6-27(30,31)7-11-34/h1-2,15-19,23H,3-14H2
InChIKeyPDSMXLMBKVSYEF-UHFFFAOYSA-N
MW537.03 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 78117122) has the molecular formula C27H32ClF3N4O2 and a molecular weight of 537.03 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID78117122
Molecular FormulaC27H32ClF3N4O2
Molecular Weight537.03 g/mol
Exact Mass536.22
IUPAC Name2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC(F)(F)CC1
InChIInChI=1S/C27H32ClF3N4O2/c28-21-16-32-26(33-17-21)35-8-3-18(4-9-35)23-13-19(23)5-12-37-22-2-1-20(24(29)15-22)14-25(36)34-10-6-27(30,31)7-11-34/h1-2,15-19,23H,3-14H2
InChIKeyPDSMXLMBKVSYEF-UHFFFAOYSA-N
XLogP5.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 78117122) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone is O=C(Cc1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is PDSMXLMBKVSYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O2/c28-21-16-32-26(33-17-21)35-8-3-18(4-9-35)23-13-19(23)5-12-37-22-2-1-20(24(29)15-22)14-25(36)34-10-6-27(30,31)7-11-34/h1-2,15-19,23H,3-14H2.
What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 537.03 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 78117122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).