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

C28H29F7LiN3O3 — CID 86651622

IUPAClithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-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)NCC[C@@H]2C(=O)[O-].[Li+]
InChIInChI=1S/C28H30F7N3O3.Li/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,22-,23-,26-;/m1./s1
InChIKeyUTXCDSFYKPESPC-HSXPHTSJSA-M
MW595.49 g/mol
LogP2.22
Rot. Bonds4

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

lithium (4S,5R,7R)-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 86651622) has the molecular formula C28H29F7LiN3O3 and a molecular weight of 595.49 g/mol. Its IUPAC name is lithium (4S,5R,7R)-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 Namelithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID86651622
Molecular FormulaC28H29F7LiN3O3
Molecular Weight595.49 g/mol
Exact Mass595.23
IUPAC Namelithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-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)NCC[C@@H]2C(=O)[O-].[Li+]
InChIInChI=1S/C28H30F7N3O3.Li/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,22-,23-,26-;/m1./s1
InChIKeyUTXCDSFYKPESPC-HSXPHTSJSA-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 ≤ 500595.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze lithium (4S,5R,7R)-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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Related Compounds

Sodium (5S,7R)-8-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-3-carboxylate
CID 86651621
methyl (4R,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16745553
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759619
methyl (4S,5S,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 49858464
methyl (4S,5R,6R)-1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 49858774
Methyl 1-benzyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 73319587
methyl (2S,5S,7R)-8-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
CID 58169846
Methyl(5R,7R)-8-{[{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
CID 58169849
(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 58169851
(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 58169852
methyl (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 58169861
methyl (2R,5S,7R)-8-{[{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}(methyl)amino]carbonyl}-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
CID 58169863

Frequently Asked Questions

What is the IUPAC name of lithium (4S,5R,7R)-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 lithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 86651622) is lithium (4S,5R,7R)-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 lithium (4S,5R,7R)-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 lithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-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)NCC[C@@H]2C(=O)[O-].[Li+].
What is the InChIKey of lithium (4S,5R,7R)-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 UTXCDSFYKPESPC-HSXPHTSJSA-M. The full InChI is InChI=1S/C28H30F7N3O3.Li/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40);/q;+1/p-1/t16-,22-,23-,26-;/m1./s1.
What are the key properties of lithium (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
lithium (4S,5R,7R)-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 595.49 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 lithium (4S,5R,7R)-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 86651622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).