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

C28H29F7N3NaO3 — CID 86651621

IUPACsodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C(=O)[O-])CN2.[Na+]
InChIInChI=1S/C28H30F7N3O3.Na/c1-15-8-21(29)4-5-22(15)23-13-26(12-18(14-36-26)24(39)40)6-7-38(23)25(41)37(3)16(2)17-9-19(27(30,31)32)11-20(10-17)28(33,34)35;/h4-5,8-11,16,18,23,36H,6-7,12-14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,18?,23-,26-;/m1./s1
InChIKeyOOIVQFSPQCKMRS-WYXRGQIUSA-M
MW611.53 g/mol
LogP2.22
Rot. Bonds4

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

sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 86651621) has the molecular formula C28H29F7N3NaO3 and a molecular weight of 611.53 g/mol. Its IUPAC name is sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namesodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID86651621
Molecular FormulaC28H29F7N3NaO3
Molecular Weight611.53 g/mol
Exact Mass611.20
IUPAC Namesodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C(=O)[O-])CN2.[Na+]
InChIInChI=1S/C28H30F7N3O3.Na/c1-15-8-21(29)4-5-22(15)23-13-26(12-18(14-36-26)24(39)40)6-7-38(23)25(41)37(3)16(2)17-9-19(27(30,31)32)11-20(10-17)28(33,34)35;/h4-5,8-11,16,18,23,36H,6-7,12-14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,18?,23-,26-;/m1./s1
InChIKeyOOIVQFSPQCKMRS-WYXRGQIUSA-M
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate (CID 86651621) is sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate is Cc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C(=O)[O-])CN2.[Na+].
What is the InChIKey of sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is OOIVQFSPQCKMRS-WYXRGQIUSA-M. The full InChI is InChI=1S/C28H30F7N3O3.Na/c1-15-8-21(29)4-5-22(15)23-13-26(12-18(14-36-26)24(39)40)6-7-38(23)25(41)37(3)16(2)17-9-19(27(30,31)32)11-20(10-17)28(33,34)35;/h4-5,8-11,16,18,23,36H,6-7,12-14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,18?,23-,26-;/m1./s1.
What are the key properties of sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate?
sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 611.53 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 86651621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).