lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride

C71H83AlCl3F9LiN9O7 — CID 159562593

IUPAClithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride
SMILESCCO.CCOCC.[AlH3].[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)OCC)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CCO)C2)cc1Cl.[H-].[Li+]
InChIInChI=1S/C23H23ClF3N3O2.C21H19ClF3N3O2.C21H21ClF3N3O.C4H10O.C2H6O.Al.Li.4H/c1-3-32-22(31)15-29-11-10-18(14-29)30(17-8-9-21(28-2)20(24)12-17)13-16-6-4-5-7-19(16)23(25,26)27;1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25;1-26-20-7-6-16(12-19(20)22)28(17-8-9-27(14-17)10-11-29)13-15-4-2-3-5-18(15)21(23,24)25;1-3-5-4-2;1-2-3;;;;;;/h4-9,12,18H,3,10-11,13-15H2,1H3;2-7,10,16H,8-9,11-13H2,(H,29,30);2-7,12,17,29H,8-11,13-14H2;3-4H2,1-2H3;3H,2H2,1H3;;;;;;/q;;;;;;+1;;;;-1/t18-;16-;17-;;;;;;;;/m000......../s1
InChIKeyQSRFUAKCMDREHH-XDWIPLHDSA-N
MW1485.76 g/mol
LogP12.59
Rot. Bonds21

About lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride

lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride (PubChem CID 159562593) has the molecular formula C71H83AlCl3F9LiN9O7 and a molecular weight of 1485.76 g/mol. Its IUPAC name is lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride.

Molecular Properties

Compound Namelithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride
PubChem CID159562593
Molecular FormulaC71H83AlCl3F9LiN9O7
Molecular Weight1485.76 g/mol
Exact Mass1483.53
IUPAC Namelithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride
SMILESCCO.CCOCC.[AlH3].[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)OCC)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CCO)C2)cc1Cl.[H-].[Li+]
InChIInChI=1S/C23H23ClF3N3O2.C21H19ClF3N3O2.C21H21ClF3N3O.C4H10O.C2H6O.Al.Li.4H/c1-3-32-22(31)15-29-11-10-18(14-29)30(17-8-9-21(28-2)20(24)12-17)13-16-6-4-5-7-19(16)23(25,26)27;1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25;1-26-20-7-6-16(12-19(20)22)28(17-8-9-27(14-17)10-11-29)13-15-4-2-3-5-18(15)21(23,24)25;1-3-5-4-2;1-2-3;;;;;;/h4-9,12,18H,3,10-11,13-15H2,1H3;2-7,10,16H,8-9,11-13H2,(H,29,30);2-7,12,17,29H,8-11,13-14H2;3-4H2,1-2H3;3H,2H2,1H3;;;;;;/q;;;;;;+1;;;;-1/t18-;16-;17-;;;;;;;;/m000......../s1
InChIKeyQSRFUAKCMDREHH-XDWIPLHDSA-N
XLogP12.59
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.76
LogP ≤ 512.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride?
The IUPAC name of lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride (CID 159562593) is lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride.
What is the SMILES notation for lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride?
The canonical SMILES for lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride is CCO.CCOCC.[AlH3].[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)OCC)C2)cc1Cl.[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CCO)C2)cc1Cl.[H-].[Li+].
What is the InChIKey of lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride?
The InChIKey is QSRFUAKCMDREHH-XDWIPLHDSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2.C21H19ClF3N3O2.C21H21ClF3N3O.C4H10O.C2H6O.Al.Li.4H/c1-3-32-22(31)15-29-11-10-18(14-29)30(17-8-9-21(28-2)20(24)12-17)13-16-6-4-5-7-19(16)23(25,26)27;1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25;1-26-20-7-6-16(12-19(20)22)28(17-8-9-27(14-17)10-11-29)13-15-4-2-3-5-18(15)21(23,24)25;1-3-5-4-2;1-2-3;;;;;;/h4-9,12,18H,3,10-11,13-15H2,1H3;2-7,10,16H,8-9,11-13H2,(H,29,30);2-7,12,17,29H,8-11,13-14H2;3-4H2,1-2H3;3H,2H2,1H3;;;;;;/q;;;;;;+1;;;;-1/t18-;16-;17-;;;;;;;;/m000......../s1.
What are the key properties of lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride?
lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride has a molecular weight of 1485.76 g/mol, XLogP of 12.59, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride is sourced from PubChem (CID 159562593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).