(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide

C28H29F6NO3 — CID 87827406

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide
SMILESC=CC[C@](C)(C(=O)NC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F6NO3/c1-3-9-24(2,20-16-21(27(29,30)31)18-22(17-20)28(32,33)34)23(36)35-25(19-7-5-4-6-8-19)10-12-26(13-11-25)37-14-15-38-26/h3-8,16-18H,1,9-15H2,2H3,(H,35,36)/t24-/m0/s1
InChIKeyZJVDKAXDCGZGIO-DEOSSOPVSA-N
MW541.53 g/mol
LogP6.89
Rot. Bonds6

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide (PubChem CID 87827406) has the molecular formula C28H29F6NO3 and a molecular weight of 541.53 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide
PubChem CID87827406
Molecular FormulaC28H29F6NO3
Molecular Weight541.53 g/mol
Exact Mass541.21
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide
SMILESC=CC[C@](C)(C(=O)NC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F6NO3/c1-3-9-24(2,20-16-21(27(29,30)31)18-22(17-20)28(32,33)34)23(36)35-25(19-7-5-4-6-8-19)10-12-26(13-11-25)37-14-15-38-26/h3-8,16-18H,1,9-15H2,2H3,(H,35,36)/t24-/m0/s1
InChIKeyZJVDKAXDCGZGIO-DEOSSOPVSA-N
XLogP6.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide?
The IUPAC name of (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) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide is C=CC[C@](C)(C(=O)NC1(c2ccccc2)CCC2(CC1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide?
The InChIKey is ZJVDKAXDCGZGIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29F6NO3/c1-3-9-24(2,20-16-21(27(29,30)31)18-22(17-20)28(32,33)34)23(36)35-25(19-7-5-4-6-8-19)10-12-26(13-11-25)37-14-15-38-26/h3-8,16-18H,1,9-15H2,2H3,(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide has a molecular weight of 541.53 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)pent-4-enamide is sourced from PubChem (CID 87827406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).