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

C29H32F7N3O3 — CID 58169863

IUPACmethyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(8-7-23(37-27)25(40)42-4)9-10-39(24)26(41)38(3)17(2)18-12-19(28(31,32)33)14-20(13-18)29(34,35)36/h5-6,11-14,17,23-24,37H,7-10,15H2,1-4H3/t17-,23+,24+,27-/m0/s1
InChIKeyYGAUVHMDSKYBAZ-WFMXPCLPSA-N
MW603.58 g/mol
LogP6.79
Rot. Bonds4

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

methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 58169863) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID58169863
Molecular FormulaC29H32F7N3O3
Molecular Weight603.58 g/mol
Exact Mass603.23
IUPAC Namemethyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(8-7-23(37-27)25(40)42-4)9-10-39(24)26(41)38(3)17(2)18-12-19(28(31,32)33)14-20(13-18)29(34,35)36/h5-6,11-14,17,23-24,37H,7-10,15H2,1-4H3/t17-,23+,24+,27-/m0/s1
InChIKeyYGAUVHMDSKYBAZ-WFMXPCLPSA-N
XLogP6.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate (CID 58169863) is methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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)[C@@H](C)c3cc(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-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is YGAUVHMDSKYBAZ-WFMXPCLPSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(8-7-23(37-27)25(40)42-4)9-10-39(24)26(41)38(3)17(2)18-12-19(28(31,32)33)14-20(13-18)29(34,35)36/h5-6,11-14,17,23-24,37H,7-10,15H2,1-4H3/t17-,23+,24+,27-/m0/s1.
What are the key properties of methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate?
methyl (2R,5S,7R)-8-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 603.58 g/mol, XLogP of 6.79, 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-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 58169863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).