3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C25H29F3N4O3 — CID 25066666

IUPAC3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(N)=O)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29F3N4O3/c1-30-21(18-5-7-19(8-6-18)25(26,27)28)32(14-11-17-3-9-20(35-2)10-4-17)22(33)24(30)12-15-31(16-13-24)23(29)34/h3-10,21H,11-16H2,1-2H3,(H2,29,34)
InChIKeyGJEPCWGYKFDFCQ-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 25066666) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID25066666
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(N)=O)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29F3N4O3/c1-30-21(18-5-7-19(8-6-18)25(26,27)28)32(14-11-17-3-9-20(35-2)10-4-17)22(33)24(30)12-15-31(16-13-24)23(29)34/h3-10,21H,11-16H2,1-2H3,(H2,29,34)
InChIKeyGJEPCWGYKFDFCQ-UHFFFAOYSA-N
XLogP3.64
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 25066666) is 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is COc1ccc(CCN2C(=O)C3(CCN(C(N)=O)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is GJEPCWGYKFDFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-30-21(18-5-7-19(8-6-18)25(26,27)28)32(14-11-17-3-9-20(35-2)10-4-17)22(33)24(30)12-15-31(16-13-24)23(29)34/h3-10,21H,11-16H2,1-2H3,(H2,29,34).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 25066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).