(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one

C26H25F6NO4 — CID 87826917

IUPAC(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESO=C1N(C2(c3ccccc3)CCC3(CC2)OCCO3)CC[C@]1(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6NO4/c27-25(28,29)19-14-18(15-20(16-19)26(30,31)32)24(35)10-11-33(21(24)34)22(17-4-2-1-3-5-17)6-8-23(9-7-22)36-12-13-37-23/h1-5,14-16,35H,6-13H2/t24-/m0/s1
InChIKeyVOBSNQIGTMHALR-DEOSSOPVSA-N
MW529.48 g/mol
LogP5.36
Rot. Bonds3

About (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (PubChem CID 87826917) has the molecular formula C26H25F6NO4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
PubChem CID87826917
Molecular FormulaC26H25F6NO4
Molecular Weight529.48 g/mol
Exact Mass529.17
IUPAC Name(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESO=C1N(C2(c3ccccc3)CCC3(CC2)OCCO3)CC[C@]1(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6NO4/c27-25(28,29)19-14-18(15-20(16-19)26(30,31)32)24(35)10-11-33(21(24)34)22(17-4-2-1-3-5-17)6-8-23(9-7-22)36-12-13-37-23/h1-5,14-16,35H,6-13H2/t24-/m0/s1
InChIKeyVOBSNQIGTMHALR-DEOSSOPVSA-N
XLogP5.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (CID 87826917) is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is O=C1N(C2(c3ccccc3)CCC3(CC2)OCCO3)CC[C@]1(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The InChIKey is VOBSNQIGTMHALR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F6NO4/c27-25(28,29)19-14-18(15-20(16-19)26(30,31)32)24(35)10-11-33(21(24)34)22(17-4-2-1-3-5-17)6-8-23(9-7-22)36-12-13-37-23/h1-5,14-16,35H,6-13H2/t24-/m0/s1.
What are the key properties of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one has a molecular weight of 529.48 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is sourced from PubChem (CID 87826917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).