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

C27H31F3N4O3 — CID 25066869

IUPAC2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN1C(c2ccc(C3CC3)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)C12CCN(C(N)=O)CC2
InChIInChI=1S/C27H31F3N4O3/c1-32-23(21-8-6-20(7-9-21)19-4-5-19)34(24(35)26(32)13-16-33(17-14-26)25(31)36)15-12-18-2-10-22(11-3-18)37-27(28,29)30/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H2,31,36)
InChIKeyGWHNDZGCUBDSDI-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.39
Rot. Bonds6

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

2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 25066869) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID25066869
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN1C(c2ccc(C3CC3)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)C12CCN(C(N)=O)CC2
InChIInChI=1S/C27H31F3N4O3/c1-32-23(21-8-6-20(7-9-21)19-4-5-19)34(24(35)26(32)13-16-33(17-14-26)25(31)36)15-12-18-2-10-22(11-3-18)37-27(28,29)30/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H2,31,36)
InChIKeyGWHNDZGCUBDSDI-UHFFFAOYSA-N
XLogP4.39
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 463
CID 139268386
US9815796, Example 466
CID 139268389
US9815796, Example 508
CID 139268431
US10285989, Example 25
CID 145996107
US10285989, Example 28
CID 145996110
US10285989, Example 87
CID 145996168
US10285989, Example 91
CID 145996171
US10285989, Example 107
CID 145996186
US10285989, Example 110
CID 145996189
US10285989, Example 114
CID 145996193

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 25066869) is 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CN1C(c2ccc(C3CC3)cc2)N(CCc2ccc(OC(F)(F)F)cc2)C(=O)C12CCN(C(N)=O)CC2.
What is the InChIKey of 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is GWHNDZGCUBDSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-32-23(21-8-6-20(7-9-21)19-4-5-19)34(24(35)26(32)13-16-33(17-14-26)25(31)36)15-12-18-2-10-22(11-3-18)37-27(28,29)30/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H2,31,36).
What are the key properties of 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-1-methyl-4-oxo-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 25066869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).