4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide

C31H33F6N3OS — CID 142892731

IUPAC4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide
SMILESC=C(/C=C(\C=C(/CC)C(F)(F)F)CNC(=O)C(CCN1CCC2(C=Cc3ccccc32)CC1)c1cscn1)C(F)(F)F
InChIInChI=1S/C31H33F6N3OS/c1-3-24(31(35,36)37)17-22(16-21(2)30(32,33)34)18-38-28(41)25(27-19-42-20-39-27)9-13-40-14-11-29(12-15-40)10-8-23-6-4-5-7-26(23)29/h4-8,10,16-17,19-20,25H,2-3,9,11-15,18H2,1H3,(H,38,41)/b22-16+,24-17+
InChIKeyIJJJHLCQWVIDFG-ITCUVKODSA-N
MW609.68 g/mol
LogP7.74
Rot. Bonds10

About 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide

4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide (PubChem CID 142892731) has the molecular formula C31H33F6N3OS and a molecular weight of 609.68 g/mol. Its IUPAC name is 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide.

Molecular Properties

Compound Name4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide
PubChem CID142892731
Molecular FormulaC31H33F6N3OS
Molecular Weight609.68 g/mol
Exact Mass609.22
IUPAC Name4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide
SMILESC=C(/C=C(\C=C(/CC)C(F)(F)F)CNC(=O)C(CCN1CCC2(C=Cc3ccccc32)CC1)c1cscn1)C(F)(F)F
InChIInChI=1S/C31H33F6N3OS/c1-3-24(31(35,36)37)17-22(16-21(2)30(32,33)34)18-38-28(41)25(27-19-42-20-39-27)9-13-40-14-11-29(12-15-40)10-8-23-6-4-5-7-26(23)29/h4-8,10,16-17,19-20,25H,2-3,9,11-15,18H2,1H3,(H,38,41)/b22-16+,24-17+
InChIKeyIJJJHLCQWVIDFG-ITCUVKODSA-N
XLogP7.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide?
The IUPAC name of 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide (CID 142892731) is 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide.
What is the SMILES notation for 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide?
The canonical SMILES for 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide is C=C(/C=C(\C=C(/CC)C(F)(F)F)CNC(=O)C(CCN1CCC2(C=Cc3ccccc32)CC1)c1cscn1)C(F)(F)F.
What is the InChIKey of 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide?
The InChIKey is IJJJHLCQWVIDFG-ITCUVKODSA-N. The full InChI is InChI=1S/C31H33F6N3OS/c1-3-24(31(35,36)37)17-22(16-21(2)30(32,33)34)18-38-28(41)25(27-19-42-20-39-27)9-13-40-14-11-29(12-15-40)10-8-23-6-4-5-7-26(23)29/h4-8,10,16-17,19-20,25H,2-3,9,11-15,18H2,1H3,(H,38,41)/b22-16+,24-17+.
What are the key properties of 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide?
4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide has a molecular weight of 609.68 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide is sourced from PubChem (CID 142892731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).