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

C27H27F6NO3 — CID 149431942

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C2(c3ccccc3)CCC3(CC2)OCCO3)C1=O
InChIInChI=1S/C27H27F6NO3/c1-23(19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)11-12-34(22(23)35)24(18-5-3-2-4-6-18)7-9-25(10-8-24)36-13-14-37-25/h2-6,15-17H,7-14H2,1H3
InChIKeyUBGYCBZCVMJRBX-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.43
Rot. Bonds3

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

3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (PubChem CID 149431942) has the molecular formula C27H27F6NO3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
PubChem CID149431942
Molecular FormulaC27H27F6NO3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one
SMILESCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C2(c3ccccc3)CCC3(CC2)OCCO3)C1=O
InChIInChI=1S/C27H27F6NO3/c1-23(19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)11-12-34(22(23)35)24(18-5-3-2-4-6-18)7-9-25(10-8-24)36-13-14-37-25/h2-6,15-17H,7-14H2,1H3
InChIKeyUBGYCBZCVMJRBX-UHFFFAOYSA-N
XLogP6.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide
CID 87827406
2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol
CID 149431985
ethane;8-phenyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 91262908
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
8-methoxy-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 22492982
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
4-methyl-1,4-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 177455156
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-2-phenylpropan-1-one
CID 35371146
4-methyl-4-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 64666853
2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
CID 2013212

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one (CID 149431942) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C2(c3ccccc3)CCC3(CC2)OCCO3)C1=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
The InChIKey is UBGYCBZCVMJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO3/c1-23(19-15-20(26(28,29)30)17-21(16-19)27(31,32)33)11-12-34(22(23)35)24(18-5-3-2-4-6-18)7-9-25(10-8-24)36-13-14-37-25/h2-6,15-17H,7-14H2,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one?
3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one has a molecular weight of 527.51 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolidin-2-one is sourced from PubChem (CID 149431942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).