lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride

C17H15ClF3LiN2O3 — CID 173378749

IUPAClithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
SMILESO=C(O)c1cc(Cl)cnc1N1CCC(Oc2ccc(C(F)(F)F)cc2)C1.[H-].[Li+]
InChIInChI=1S/C17H14ClF3N2O3.Li.H/c18-11-7-14(16(24)25)15(22-8-11)23-6-5-13(9-23)26-12-3-1-10(2-4-12)17(19,20)21;;/h1-4,7-8,13H,5-6,9H2,(H,24,25);;/q;+1;-1
InChIKeyBPOAHTIXPAFMLL-UHFFFAOYSA-N
MW394.71 g/mol
LogP1.23
Rot. Bonds4

About lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride

lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride (PubChem CID 173378749) has the molecular formula C17H15ClF3LiN2O3 and a molecular weight of 394.71 g/mol. Its IUPAC name is lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
PubChem CID173378749
Molecular FormulaC17H15ClF3LiN2O3
Molecular Weight394.71 g/mol
Exact Mass394.09
IUPAC Namelithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
SMILESO=C(O)c1cc(Cl)cnc1N1CCC(Oc2ccc(C(F)(F)F)cc2)C1.[H-].[Li+]
InChIInChI=1S/C17H14ClF3N2O3.Li.H/c18-11-7-14(16(24)25)15(22-8-11)23-6-5-13(9-23)26-12-3-1-10(2-4-12)17(19,20)21;;/h1-4,7-8,13H,5-6,9H2,(H,24,25);;/q;+1;-1
InChIKeyBPOAHTIXPAFMLL-UHFFFAOYSA-N
XLogP1.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 67958118
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] 4-methoxybenzoate
CID 110208786
5-chloro-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 133446217
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
4-[1-[[5-chloro-2-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 67958666
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl] N-(4-chlorophenyl)carbamate
CID 110208789
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 70552616
4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 161144812

Frequently Asked Questions

What is the IUPAC name of lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride?
The IUPAC name of lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride (CID 173378749) is lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride.
What is the SMILES notation for lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride?
The canonical SMILES for lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride is O=C(O)c1cc(Cl)cnc1N1CCC(Oc2ccc(C(F)(F)F)cc2)C1.[H-].[Li+].
What is the InChIKey of lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride?
The InChIKey is BPOAHTIXPAFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3.Li.H/c18-11-7-14(16(24)25)15(22-8-11)23-6-5-13(9-23)26-12-3-1-10(2-4-12)17(19,20)21;;/h1-4,7-8,13H,5-6,9H2,(H,24,25);;/q;+1;-1.
What are the key properties of lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride?
lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride has a molecular weight of 394.71 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride is sourced from PubChem (CID 173378749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).