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

C25H27F6NO3S — CID 87679423

IUPAC(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid
SMILESCC(C/C=C/C(=O)O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C25H27F6NO3S/c1-22(2,3)36(35)32(16-17-7-9-19(10-8-17)24(26,27)28)23(4,15-5-6-21(33)34)18-11-13-20(14-12-18)25(29,30)31/h5-14H,15-16H2,1-4H3,(H,33,34)/b6-5+
InChIKeyKVQPOGZMXVPETO-AATRIKPKSA-N
MW535.55 g/mol
LogP6.93
Rot. Bonds8

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

(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid (PubChem CID 87679423) has the molecular formula C25H27F6NO3S and a molecular weight of 535.55 g/mol. Its IUPAC name is (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid
PubChem CID87679423
Molecular FormulaC25H27F6NO3S
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Name(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid
SMILESCC(C/C=C/C(=O)O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C25H27F6NO3S/c1-22(2,3)36(35)32(16-17-7-9-19(10-8-17)24(26,27)28)23(4,15-5-6-21(33)34)18-11-13-20(14-12-18)25(29,30)31/h5-14H,15-16H2,1-4H3,(H,33,34)/b6-5+
InChIKeyKVQPOGZMXVPETO-AATRIKPKSA-N
XLogP6.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.93
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]hex-2-enoic acid?
The IUPAC name of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid (CID 87679423) is (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid.
What is the SMILES notation for (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid?
The canonical SMILES for (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid is CC(C/C=C/C(=O)O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(C(F)(F)F)cc1)S(=O)C(C)(C)C.
What is the InChIKey of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid?
The InChIKey is KVQPOGZMXVPETO-AATRIKPKSA-N. The full InChI is InChI=1S/C25H27F6NO3S/c1-22(2,3)36(35)32(16-17-7-9-19(10-8-17)24(26,27)28)23(4,15-5-6-21(33)34)18-11-13-20(14-12-18)25(29,30)31/h5-14H,15-16H2,1-4H3,(H,33,34)/b6-5+.
What are the key properties of (E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid?
(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid has a molecular weight of 535.55 g/mol, XLogP of 6.93, 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]hex-2-enoic acid is sourced from PubChem (CID 87679423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).