1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one

C30H36Cl2F2N2O2 — CID 69466584

IUPAC1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3c(F)cc(OCCC4CCCCN4)cc3F)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C30H36Cl2F2N2O2/c31-25-15-20(29-27(33)17-23(18-28(29)34)38-13-10-21-6-4-5-11-35-21)16-26(32)24(25)14-19-9-12-36(30(19)37)22-7-2-1-3-8-22/h15-19,21-22,35H,1-14H2
InChIKeyBEUQYZMSPOCCJI-UHFFFAOYSA-N
MW565.53 g/mol
LogP7.57
Rot. Bonds8

About 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one

1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 69466584) has the molecular formula C30H36Cl2F2N2O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID69466584
Molecular FormulaC30H36Cl2F2N2O2
Molecular Weight565.53 g/mol
Exact Mass564.21
IUPAC Name1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(-c3c(F)cc(OCCC4CCCCN4)cc3F)cc2Cl)CCN1C1CCCCC1
InChIInChI=1S/C30H36Cl2F2N2O2/c31-25-15-20(29-27(33)17-23(18-28(29)34)38-13-10-21-6-4-5-11-35-21)16-26(32)24(25)14-19-9-12-36(30(19)37)22-7-2-1-3-8-22/h15-19,21-22,35H,1-14H2
InChIKeyBEUQYZMSPOCCJI-UHFFFAOYSA-N
XLogP7.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one (CID 69466584) is 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(-c3c(F)cc(OCCC4CCCCN4)cc3F)cc2Cl)CCN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BEUQYZMSPOCCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2F2N2O2/c31-25-15-20(29-27(33)17-23(18-28(29)34)38-13-10-21-6-4-5-11-35-21)16-26(32)24(25)14-19-9-12-36(30(19)37)22-7-2-1-3-8-22/h15-19,21-22,35H,1-14H2.
What are the key properties of 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one?
1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 565.53 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2,6-dichloro-4-[2,6-difluoro-4-(2-piperidin-2-ylethoxy)phenyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69466584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).