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

C26H25F6NO3 — CID 87826906

IUPAC(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESO=C1[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H25F6NO3/c27-25(28,29)19-14-17(15-20(16-19)26(30,31)32)21-6-11-33(22(21)34)23(18-4-2-1-3-5-18)7-9-24(10-8-23)35-12-13-36-24/h1-5,14-16,21H,6-13H2/t21-/m0/s1
InChIKeyRLIWBQVDDHUAQX-NRFANRHFSA-N
MW513.48 g/mol
LogP6.25
Rot. Bonds3

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

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (PubChem CID 87826906) has the molecular formula C26H25F6NO3 and a molecular weight of 513.48 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-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]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
PubChem CID87826906
Molecular FormulaC26H25F6NO3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESO=C1[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H25F6NO3/c27-25(28,29)19-14-17(15-20(16-19)26(30,31)32)21-6-11-33(22(21)34)23(18-4-2-1-3-5-18)7-9-24(10-8-23)35-12-13-36-24/h1-5,14-16,21H,6-13H2/t21-/m0/s1
InChIKeyRLIWBQVDDHUAQX-NRFANRHFSA-N
XLogP6.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-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]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (CID 87826906) is (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-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]-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]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is O=C1[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C1(c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The InChIKey is RLIWBQVDDHUAQX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F6NO3/c27-25(28,29)19-14-17(15-20(16-19)26(30,31)32)21-6-11-33(22(21)34)23(18-4-2-1-3-5-18)7-9-24(10-8-23)35-12-13-36-24/h1-5,14-16,21H,6-13H2/t21-/m0/s1.
What are the key properties of (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one has a molecular weight of 513.48 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is sourced from PubChem (CID 87826906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).