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

C29H36F3N3O4 — CID 25065621

IUPACtert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3N3O4/c1-27(2,3)39-26(37)34-18-15-28(16-19-34)25(36)35(17-14-20-6-12-23(38-5)13-7-20)24(33(28)4)21-8-10-22(11-9-21)29(30,31)32/h6-13,24H,14-19H2,1-5H3
InChIKeyHXGFZEBFKHKKIB-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.50
Rot. Bonds5

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

tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 25065621) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID25065621
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3N3O4/c1-27(2,3)39-26(37)34-18-15-28(16-19-34)25(36)35(17-14-20-6-12-23(38-5)13-7-20)24(33(28)4)21-8-10-22(11-9-21)29(30,31)32/h6-13,24H,14-19H2,1-5H3
InChIKeyHXGFZEBFKHKKIB-UHFFFAOYSA-N
XLogP5.50
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 466
CID 139268389
US9815796, Example 508
CID 139268431
8-(2-Hydroxybenzyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44171218
3-[2-(Dimethylamino)ethyl]-8-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45488291
US9815796, Example 136
CID 139268067
US9815796, Example 456
CID 139268379
US9815796, Example 472
CID 139268395
US9815796, Example 474
CID 139268397
US9815796, Example 481
CID 139268404
US9815796, Example 483
CID 139268406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 25065621) is tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is COc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)C2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HXGFZEBFKHKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-27(2,3)39-26(37)34-18-15-28(16-19-34)25(36)35(17-14-20-6-12-23(38-5)13-7-20)24(33(28)4)21-8-10-22(11-9-21)29(30,31)32/h6-13,24H,14-19H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 25065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).