methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

C19H22F6N2O2 — CID 3233782

IUPACmethyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C19H22F6N2O2/c1-29-16(28)27-5-2-3-17(12-27)4-6-26(11-17)10-13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyRAZVZPJMPYXMDC-KRWDZBQOSA-N
MW424.39 g/mol
LogP4.78
Rot. Bonds2

About methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 3233782) has the molecular formula C19H22F6N2O2 and a molecular weight of 424.39 g/mol. Its IUPAC name is methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID3233782
Molecular FormulaC19H22F6N2O2
Molecular Weight424.39 g/mol
Exact Mass424.16
IUPAC Namemethyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C19H22F6N2O2/c1-29-16(28)27-5-2-3-17(12-27)4-6-26(11-17)10-13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyRAZVZPJMPYXMDC-KRWDZBQOSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
US10030020, Example 152
CID 132114588
US10030020, Example 177
CID 132114742
US10030020, Example 63
CID 132114831
US10030020, Example 180
CID 132114833
US10030020, Example 150
CID 132114864
US10030020, Example 159
CID 132114892
US10781211, Example 245
CID 132131792
US10781211, Example 244
CID 132131797
US10781211, Example 255
CID 155921908
methyl (5S)-2-benzhydryl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3232785
1-[9-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3233594

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 3233782) is methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is COC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is RAZVZPJMPYXMDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22F6N2O2/c1-29-16(28)27-5-2-3-17(12-27)4-6-26(11-17)10-13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1.
What are the key properties of methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 424.39 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 3233782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).