methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate

C25H27F6NO3S — CID 76697356

IUPACmethyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCOC(=O)C=CCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C25H27F6NO3S/c1-23(2,3)36(34)32(16-17-8-12-19(13-9-17)24(26,27)28)21(6-5-7-22(33)35-4)18-10-14-20(15-11-18)25(29,30)31/h5,7-15,21H,6,16H2,1-4H3
InChIKeyHRKJIKZSNBUCNZ-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.85
Rot. Bonds8

About methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate

methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate (PubChem CID 76697356) has the molecular formula C25H27F6NO3S and a molecular weight of 535.55 g/mol. Its IUPAC name is methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate
PubChem CID76697356
Molecular FormulaC25H27F6NO3S
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Namemethyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCOC(=O)C=CCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C25H27F6NO3S/c1-23(2,3)36(34)32(16-17-8-12-19(13-9-17)24(26,27)28)21(6-5-7-22(33)35-4)18-10-14-20(15-11-18)25(29,30)31/h5,7-15,21H,6,16H2,1-4H3
InChIKeyHRKJIKZSNBUCNZ-UHFFFAOYSA-N
XLogP6.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate?
The IUPAC name of methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate (CID 76697356) is methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate.
What is the SMILES notation for methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate?
The canonical SMILES for methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate is COC(=O)C=CCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C.
What is the InChIKey of methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate?
The InChIKey is HRKJIKZSNBUCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO3S/c1-23(2,3)36(34)32(16-17-8-12-19(13-9-17)24(26,27)28)21(6-5-7-22(33)35-4)18-10-14-20(15-11-18)25(29,30)31/h5,7-15,21H,6,16H2,1-4H3.
What are the key properties of methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate?
methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate has a molecular weight of 535.55 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoate is sourced from PubChem (CID 76697356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).