dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate

C53H45ClF12K2N2O9 — CID 157385371

IUPACdipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate
SMILESC=C(C)OC(=O)Cl.C=C(C)OC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C26H21F6NO3.C22H17F6NO.C4H5ClO2.CH2O3.2K.H/c1-16(2)35-24(34)33-25(15-17-6-4-3-5-7-17,18-8-10-20(27)11-9-18)19-12-21(28)14-22(13-19)36-26(31,32)23(29)30;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;1-3(2)7-4(5)6;2-1-4-3;;;/h3-14,23H,1,15H2,2H3,(H,33,34);1-12,20H,13,29H2;1H2,2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t25-;21-;;;;;/m11...../s1
InChIKeyYHLBQQHFNOBPJB-IMBWSFEWSA-M
MW1195.57 g/mol
LogP7.04
Rot. Bonds18

About dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate

dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate (PubChem CID 157385371) has the molecular formula C53H45ClF12K2N2O9 and a molecular weight of 1195.57 g/mol. Its IUPAC name is dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namedipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate
PubChem CID157385371
Molecular FormulaC53H45ClF12K2N2O9
Molecular Weight1195.57 g/mol
Exact Mass1194.19
IUPAC Namedipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate
SMILESC=C(C)OC(=O)Cl.C=C(C)OC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C26H21F6NO3.C22H17F6NO.C4H5ClO2.CH2O3.2K.H/c1-16(2)35-24(34)33-25(15-17-6-4-3-5-7-17,18-8-10-20(27)11-9-18)19-12-21(28)14-22(13-19)36-26(31,32)23(29)30;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;1-3(2)7-4(5)6;2-1-4-3;;;/h3-14,23H,1,15H2,2H3,(H,33,34);1-12,20H,13,29H2;1H2,2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t25-;21-;;;;;/m11...../s1
InChIKeyYHLBQQHFNOBPJB-IMBWSFEWSA-M
XLogP7.04
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.57
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate?
The IUPAC name of dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate (CID 157385371) is dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate.
What is the SMILES notation for dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate?
The canonical SMILES for dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate is C=C(C)OC(=O)Cl.C=C(C)OC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate?
The InChIKey is YHLBQQHFNOBPJB-IMBWSFEWSA-M. The full InChI is InChI=1S/C26H21F6NO3.C22H17F6NO.C4H5ClO2.CH2O3.2K.H/c1-16(2)35-24(34)33-25(15-17-6-4-3-5-7-17,18-8-10-20(27)11-9-18)19-12-21(28)14-22(13-19)36-26(31,32)23(29)30;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;1-3(2)7-4(5)6;2-1-4-3;;;/h3-14,23H,1,15H2,2H3,(H,33,34);1-12,20H,13,29H2;1H2,2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t25-;21-;;;;;/m11...../s1.
What are the key properties of dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate?
dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate has a molecular weight of 1195.57 g/mol, XLogP of 7.04, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;hydride;oxido formate;prop-1-en-2-yl carbonochloridate;prop-1-en-2-yl N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamate is sourced from PubChem (CID 157385371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).