(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid

C24H25F6NO3S — CID 87446466

IUPAC(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)S(=O)N(Cc1ccc(C(F)(F)F)cc1)C(C/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO3S/c1-22(2,3)35(34)31(15-16-7-11-18(12-8-16)23(25,26)27)20(5-4-6-21(32)33)17-9-13-19(14-10-17)24(28,29)30/h4,6-14,20H,5,15H2,1-3H3,(H,32,33)/b6-4+
InChIKeyOAUWQYDORZURPW-GQCTYLIASA-N
MW521.52 g/mol
LogP6.76
Rot. Bonds8

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

(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (PubChem CID 87446466) has the molecular formula C24H25F6NO3S and a molecular weight of 521.52 g/mol. Its IUPAC name is (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
PubChem CID87446466
Molecular FormulaC24H25F6NO3S
Molecular Weight521.52 g/mol
Exact Mass521.15
IUPAC Name(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
SMILESCC(C)(C)S(=O)N(Cc1ccc(C(F)(F)F)cc1)C(C/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO3S/c1-22(2,3)35(34)31(15-16-7-11-18(12-8-16)23(25,26)27)20(5-4-6-21(32)33)17-9-13-19(14-10-17)24(28,29)30/h4,6-14,20H,5,15H2,1-3H3,(H,32,33)/b6-4+
InChIKeyOAUWQYDORZURPW-GQCTYLIASA-N
XLogP6.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid (CID 87446466) is (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is CC(C)(C)S(=O)N(Cc1ccc(C(F)(F)F)cc1)C(C/C=C/C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
The InChIKey is OAUWQYDORZURPW-GQCTYLIASA-N. The full InChI is InChI=1S/C24H25F6NO3S/c1-22(2,3)35(34)31(15-16-7-11-18(12-8-16)23(25,26)27)20(5-4-6-21(32)33)17-9-13-19(14-10-17)24(28,29)30/h4,6-14,20H,5,15H2,1-3H3,(H,32,33)/b6-4+.
What are the key properties of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid?
(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid has a molecular weight of 521.52 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 87446466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).