methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate

C28H30F7N3O3 — CID 58169917

IUPACmethyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C28H30F7N3O3/c1-16-10-20(29)4-5-21(16)23-14-26(7-6-22(36-26)24(39)41-3)8-9-38(23)25(40)37(2)15-17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,22-23,36H,6-9,14-15H2,1-3H3/t22-,23-,26+/m1/s1
InChIKeyXMAIAFBLWBKQSS-PLXFJCCSSA-N
MW589.55 g/mol
LogP6.22
Rot. Bonds4

About methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate

methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 58169917) has the molecular formula C28H30F7N3O3 and a molecular weight of 589.55 g/mol. Its IUPAC name is methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID58169917
Molecular FormulaC28H30F7N3O3
Molecular Weight589.55 g/mol
Exact Mass589.22
IUPAC Namemethyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C28H30F7N3O3/c1-16-10-20(29)4-5-21(16)23-14-26(7-6-22(36-26)24(39)41-3)8-9-38(23)25(40)37(2)15-17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,22-23,36H,6-9,14-15H2,1-3H3/t22-,23-,26+/m1/s1
InChIKeyXMAIAFBLWBKQSS-PLXFJCCSSA-N
XLogP6.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate (CID 58169917) is methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate is COC(=O)[C@H]1CC[C@@]2(CCN(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1.
What is the InChIKey of methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is XMAIAFBLWBKQSS-PLXFJCCSSA-N. The full InChI is InChI=1S/C28H30F7N3O3/c1-16-10-20(29)4-5-21(16)23-14-26(7-6-22(36-26)24(39)41-3)8-9-38(23)25(40)37(2)15-17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,22-23,36H,6-9,14-15H2,1-3H3/t22-,23-,26+/m1/s1.
What are the key properties of methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 589.55 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S,7R)-8-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 58169917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).