lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide

C53H47F8LiN4O7 — CID 162231928

IUPAClithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C27H24F4N2O3.C26H22F4N2O3.Li.H2O/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31;27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35;;/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3;1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35);;1H2/q;;+1;/p-1/t23-,24?;22-,23?;;/m00../s1
InChIKeyZVNSRGGKRAQFCB-JAQKBJNFSA-M
MW1010.91 g/mol
LogP9.03
Rot. Bonds12

About lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide

lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide (PubChem CID 162231928) has the molecular formula C53H47F8LiN4O7 and a molecular weight of 1010.91 g/mol. Its IUPAC name is lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide
PubChem CID162231928
Molecular FormulaC53H47F8LiN4O7
Molecular Weight1010.91 g/mol
Exact Mass1010.35
IUPAC Namelithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.[Li+].[OH-]
InChIInChI=1S/C27H24F4N2O3.C26H22F4N2O3.Li.H2O/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31;27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35;;/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3;1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35);;1H2/q;;+1;/p-1/t23-,24?;22-,23?;;/m00../s1
InChIKeyZVNSRGGKRAQFCB-JAQKBJNFSA-M
XLogP9.03
TPSA158.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.91
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide with MolForge

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Related Compounds

3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 59200573
3-[1-[2-(2-Fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
CID 66813558
4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
CID 71719579
Methyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyclohexylamino)-2-oxoethyl]amino]acetyl]amino]benzoate
CID 9829588
benzyl 4-(4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]pyrrolidin-1-yl}azepan-1-yl)benzoate
CID 16061454
benzyl 4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]-1,3'-bipyrrolidin-1'-yl}benzoate
CID 16666560
methyl 4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]-1,3'-bipyrrolidin-1'-yl}benzoate
CID 16666601
methyl 4-(4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]pyrrolidin-1-yl}piperidin-1-yl)benzoate
CID 57814018
benzyl 4-(4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]pyrrolidin-1-yl}piperidin-1-yl)benzoate
CID 57814021
methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate
CID 59200584
4-[4-[1-(2-Fluoroanilino)-2-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
CID 59200594
4-{(3R)-3-[({[3-(trifluoromethyl)benzoyl]amino}acetyl)amino]-1,3'-bipyrrolidin-1'-yl}benzoic acid
CID 67006887

Frequently Asked Questions

What is the IUPAC name of lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide?
The IUPAC name of lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide (CID 162231928) is lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide.
What is the SMILES notation for lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide?
The canonical SMILES for lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide is COC(=O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.O=C(O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.[Li+].[OH-].
What is the InChIKey of lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide?
The InChIKey is ZVNSRGGKRAQFCB-JAQKBJNFSA-M. The full InChI is InChI=1S/C27H24F4N2O3.C26H22F4N2O3.Li.H2O/c1-36-26(35)19-7-4-6-18(16-19)23-10-5-15-33(23)25(34)24(32-22-9-3-2-8-21(22)28)17-11-13-20(14-12-17)27(29,30)31;27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35;;/h2-4,6-9,11-14,16,23-24,32H,5,10,15H2,1H3;1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35);;1H2/q;;+1;/p-1/t23-,24?;22-,23?;;/m00../s1.
What are the key properties of lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide?
lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide has a molecular weight of 1010.91 g/mol, XLogP of 9.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid;methyl 3-[(2S)-1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoate;hydroxide is sourced from PubChem (CID 162231928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).