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

C30H32F7N3O4 — CID 58169894

IUPACmethyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate
SMILESCOC(=O)C1C[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)N=C1OC
InChIInChI=1S/C30H32F7N3O4/c1-16-10-21(31)6-7-22(16)24-15-28(14-23(26(41)44-5)25(38-28)43-4)8-9-40(24)27(42)39(3)17(2)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,17,23-24H,8-9,14-15H2,1-5H3/t17-,23?,24-,28-/m1/s1
InChIKeyZCGDOLYRWMBBBF-XJOMLCIKSA-N
MW631.59 g/mol
LogP7.10
Rot. Bonds4

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

methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate (PubChem CID 58169894) has the molecular formula C30H32F7N3O4 and a molecular weight of 631.59 g/mol. Its IUPAC name is methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate
PubChem CID58169894
Molecular FormulaC30H32F7N3O4
Molecular Weight631.59 g/mol
Exact Mass631.23
IUPAC Namemethyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate
SMILESCOC(=O)C1C[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)N=C1OC
InChIInChI=1S/C30H32F7N3O4/c1-16-10-21(31)6-7-22(16)24-15-28(14-23(26(41)44-5)25(38-28)43-4)8-9-40(24)27(42)39(3)17(2)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,17,23-24H,8-9,14-15H2,1-5H3/t17-,23?,24-,28-/m1/s1
InChIKeyZCGDOLYRWMBBBF-XJOMLCIKSA-N
XLogP7.10
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate?
The IUPAC name of methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate (CID 58169894) is methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate.
What is the SMILES notation for methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate?
The canonical SMILES for methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate is COC(=O)C1C[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)N=C1OC.
What is the InChIKey of methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate?
The InChIKey is ZCGDOLYRWMBBBF-XJOMLCIKSA-N. The full InChI is InChI=1S/C30H32F7N3O4/c1-16-10-21(31)6-7-22(16)24-15-28(14-23(26(41)44-5)25(38-28)43-4)8-9-40(24)27(42)39(3)17(2)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,17,23-24H,8-9,14-15H2,1-5H3/t17-,23?,24-,28-/m1/s1.
What are the key properties of methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate?
methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate has a molecular weight of 631.59 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-methoxy-1,8-diazaspiro[4.5]dec-1-ene-3-carboxylate is sourced from PubChem (CID 58169894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).