(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate

C30H33ClF3N3O5S — CID 140570369

IUPAC(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate
SMILESCCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCCC(=O)OOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C30H33ClF3N3O5S/c1-4-21-22(19-12-15-37(16-13-19)14-6-9-26(38)41-42-29(39)30(32,33)34)7-5-8-23(21)27-35-28(43-36-27)20-10-11-25(24(31)17-20)40-18(2)3/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3
InChIKeyWRNMOZMCDUANLH-UHFFFAOYSA-N
MW640.12 g/mol
LogP7.40
Rot. Bonds10

About (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate

(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate (PubChem CID 140570369) has the molecular formula C30H33ClF3N3O5S and a molecular weight of 640.12 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate
PubChem CID140570369
Molecular FormulaC30H33ClF3N3O5S
Molecular Weight640.12 g/mol
Exact Mass639.18
IUPAC Name(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate
SMILESCCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCCC(=O)OOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C30H33ClF3N3O5S/c1-4-21-22(19-12-15-37(16-13-19)14-6-9-26(38)41-42-29(39)30(32,33)34)7-5-8-23(21)27-35-28(43-36-27)20-10-11-25(24(31)17-20)40-18(2)3/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3
InChIKeyWRNMOZMCDUANLH-UHFFFAOYSA-N
XLogP7.40
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.12
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate (CID 140570369) is (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate is CCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CCCC(=O)OOC(=O)C(F)(F)F)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate?
The InChIKey is WRNMOZMCDUANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O5S/c1-4-21-22(19-12-15-37(16-13-19)14-6-9-26(38)41-42-29(39)30(32,33)34)7-5-8-23(21)27-35-28(43-36-27)20-10-11-25(24(31)17-20)40-18(2)3/h5,7-8,10-11,17-19H,4,6,9,12-16H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate?
(2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate has a molecular weight of 640.12 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]butaneperoxoate is sourced from PubChem (CID 140570369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).