1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

C20H21ClF2N4O3 — CID 129031047

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H21ClF2N4O3/c21-15-11-13(1-3-17(15)30-20(22)23)27-6-5-16(19(27)29)25-7-9-26(10-8-25)18-4-2-14(28)12-24-18/h1-4,11-12,16,20,28H,5-10H2
InChIKeyPGISRDJNZCFZPY-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.97
Rot. Bonds5

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 129031047) has the molecular formula C20H21ClF2N4O3 and a molecular weight of 438.86 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID129031047
Molecular FormulaC20H21ClF2N4O3
Molecular Weight438.86 g/mol
Exact Mass438.13
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C20H21ClF2N4O3/c21-15-11-13(1-3-17(15)30-20(22)23)27-6-5-16(19(27)29)25-7-9-26(10-8-25)18-4-2-14(28)12-24-18/h1-4,11-12,16,20,28H,5-10H2
InChIKeyPGISRDJNZCFZPY-UHFFFAOYSA-N
XLogP2.97
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one (CID 129031047) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is O=C1C(N2CCN(c3ccc(O)cn3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is PGISRDJNZCFZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3/c21-15-11-13(1-3-17(15)30-20(22)23)27-6-5-16(19(27)29)25-7-9-26(10-8-25)18-4-2-14(28)12-24-18/h1-4,11-12,16,20,28H,5-10H2.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 438.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129031047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).