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

C29H32F7N3O3 — CID 87243049

IUPACmethyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CCNC12CCN(C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(F)cc1C)C2
InChIInChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(23(7-9-37-27)25(40)42-4)8-10-39(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?/m1/s1
InChIKeyHLDNIUWPSNHUNG-VMSTVRTNSA-N
MW603.58 g/mol
LogP6.64
Rot. Bonds4

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

methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 87243049) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID87243049
Molecular FormulaC29H32F7N3O3
Molecular Weight603.58 g/mol
Exact Mass603.23
IUPAC Namemethyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CCNC12CCN(C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(F)cc1C)C2
InChIInChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(23(7-9-37-27)25(40)42-4)8-10-39(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?/m1/s1
InChIKeyHLDNIUWPSNHUNG-VMSTVRTNSA-N
XLogP6.64
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 ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 87243049) is methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CCNC12CCN(C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccc(F)cc1C)C2.
What is the InChIKey of methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is HLDNIUWPSNHUNG-VMSTVRTNSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-16-11-21(30)5-6-22(16)24-15-27(23(7-9-37-27)25(40)42-4)8-10-39(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?/m1/s1.
What are the key properties of methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 603.58 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 87243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).