2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C32H33F3N4O4 — CID 71463361

IUPAC2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCOc1cccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(C(F)(F)F)cc2)CN3c2ccccc2)c1
InChIInChI=1S/C32H33F3N4O4/c1-43-27-9-5-6-24(20-27)29(41)37-18-15-31(16-19-37)30(42)38(22-39(31)26-7-3-2-4-8-26)21-28(40)36-17-14-23-10-12-25(13-11-23)32(33,34)35/h2-13,20H,14-19,21-22H2,1H3,(H,36,40)
InChIKeyVHGPFTCGJWFLHC-UHFFFAOYSA-N
MW594.63 g/mol
LogP4.35
Rot. Bonds8

About 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 71463361) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID71463361
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC Name2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESCOc1cccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(C(F)(F)F)cc2)CN3c2ccccc2)c1
InChIInChI=1S/C32H33F3N4O4/c1-43-27-9-5-6-24(20-27)29(41)37-18-15-31(16-19-37)30(42)38(22-39(31)26-7-3-2-4-8-26)21-28(40)36-17-14-23-10-12-25(13-11-23)32(33,34)35/h2-13,20H,14-19,21-22H2,1H3,(H,36,40)
InChIKeyVHGPFTCGJWFLHC-UHFFFAOYSA-N
XLogP4.35
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 71463361) is 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is COc1cccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(C(F)(F)F)cc2)CN3c2ccccc2)c1.
What is the InChIKey of 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is VHGPFTCGJWFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-43-27-9-5-6-24(20-27)29(41)37-18-15-31(16-19-37)30(42)38(22-39(31)26-7-3-2-4-8-26)21-28(40)36-17-14-23-10-12-25(13-11-23)32(33,34)35/h2-13,20H,14-19,21-22H2,1H3,(H,36,40).
What are the key properties of 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 594.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 71463361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).