(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

C22H23ClF2N2O3 — CID 130429146

IUPAC(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C22H23ClF2N2O3/c23-18-13-16(3-6-20(18)30-22(24)25)27-12-9-19(21(27)29)26-10-7-15(8-11-26)14-1-4-17(28)5-2-14/h1-6,13,15,19,22,28H,7-12H2/t19-/m0/s1
InChIKeyHNCPJNGVCRGKBW-IBGZPJMESA-N
MW436.89 g/mol
LogP4.63
Rot. Bonds5

About (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 130429146) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID130429146
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C22H23ClF2N2O3/c23-18-13-16(3-6-20(18)30-22(24)25)27-12-9-19(21(27)29)26-10-7-15(8-11-26)14-1-4-17(28)5-2-14/h1-6,13,15,19,22,28H,7-12H2/t19-/m0/s1
InChIKeyHNCPJNGVCRGKBW-IBGZPJMESA-N
XLogP4.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 130429146) is (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is HNCPJNGVCRGKBW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c23-18-13-16(3-6-20(18)30-22(24)25)27-12-9-19(21(27)29)26-10-7-15(8-11-26)14-1-4-17(28)5-2-14/h1-6,13,15,19,22,28H,7-12H2/t19-/m0/s1.
What are the key properties of (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 436.89 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 130429146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).