1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone

C20H18Cl2F3NO3 — CID 145132104

IUPAC1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC2CCN(c3ccc(OC(F)F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C20H18Cl2F3NO3/c1-11(27)14-9-16(22)19(10-17(14)23)28-13-4-6-26(7-5-13)12-2-3-18(15(21)8-12)29-20(24)25/h2-3,8-10,13,20H,4-7H2,1H3
InChIKeyOYDSAWAXWWLMNM-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.98
Rot. Bonds6

About 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone

1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone (PubChem CID 145132104) has the molecular formula C20H18Cl2F3NO3 and a molecular weight of 448.27 g/mol. Its IUPAC name is 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone
PubChem CID145132104
Molecular FormulaC20H18Cl2F3NO3
Molecular Weight448.27 g/mol
Exact Mass447.06
IUPAC Name1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC2CCN(c3ccc(OC(F)F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C20H18Cl2F3NO3/c1-11(27)14-9-16(22)19(10-17(14)23)28-13-4-6-26(7-5-13)12-2-3-18(15(21)8-12)29-20(24)25/h2-3,8-10,13,20H,4-7H2,1H3
InChIKeyOYDSAWAXWWLMNM-UHFFFAOYSA-N
XLogP5.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone (CID 145132104) is 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone is CC(=O)c1cc(Cl)c(OC2CCN(c3ccc(OC(F)F)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone?
The InChIKey is OYDSAWAXWWLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO3/c1-11(27)14-9-16(22)19(10-17(14)23)28-13-4-6-26(7-5-13)12-2-3-18(15(21)8-12)29-20(24)25/h2-3,8-10,13,20H,4-7H2,1H3.
What are the key properties of 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone?
1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone has a molecular weight of 448.27 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[1-[3-chloro-4-(difluoromethoxy)phenyl]piperidin-4-yl]oxy-2-fluorophenyl]ethanone is sourced from PubChem (CID 145132104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).