[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane

C25H42ClF3N3O9P — CID 160546595

IUPAC[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane
SMILESC.C.Cc1cc(NC(=O)c2cc(Cl)ccc2OP(=O)(O)O)cc(C(F)(F)F)c1.OCCNCCO.OCCNCCO
InChIInChI=1S/C15H12ClF3NO5P.2C4H11NO2.2CH4/c1-8-4-9(15(17,18)19)6-11(5-8)20-14(21)12-7-10(16)2-3-13(12)25-26(22,23)24;2*6-3-1-5-2-4-7;;/h2-7H,1H3,(H,20,21)(H2,22,23,24);2*5-7H,1-4H2;2*1H4
InChIKeyQXMYKLYAIZWERA-UHFFFAOYSA-N
MW652.04 g/mol
LogP2.78
Rot. Bonds12

About [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane

[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane (PubChem CID 160546595) has the molecular formula C25H42ClF3N3O9P and a molecular weight of 652.04 g/mol. Its IUPAC name is [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane.

Molecular Properties

Compound Name[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane
PubChem CID160546595
Molecular FormulaC25H42ClF3N3O9P
Molecular Weight652.04 g/mol
Exact Mass651.23
IUPAC Name[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane
SMILESC.C.Cc1cc(NC(=O)c2cc(Cl)ccc2OP(=O)(O)O)cc(C(F)(F)F)c1.OCCNCCO.OCCNCCO
InChIInChI=1S/C15H12ClF3NO5P.2C4H11NO2.2CH4/c1-8-4-9(15(17,18)19)6-11(5-8)20-14(21)12-7-10(16)2-3-13(12)25-26(22,23)24;2*6-3-1-5-2-4-7;;/h2-7H,1H3,(H,20,21)(H2,22,23,24);2*5-7H,1-4H2;2*1H4
InChIKeyQXMYKLYAIZWERA-UHFFFAOYSA-N
XLogP2.78
TPSA200.84 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 52.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] bis(2-trimethylsilylethyl) phosphate;N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 159931840
2-[bis(2-hydroxyethoxy)amino]-N-[3,5-bis(trifluoromethyl)phenyl]-5-chlorobenzamide
CID 175096861
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate
CID 167058560
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
CID 122188848
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-(2-oxo-3-phenylpropoxy)benzamide
CID 10369262
2,5-dichloro-N-(3,5-dimethylphenyl)benzamide
CID 965625
N-(3-chloro-5-methylphenyl)-2-hydroxy-4-(trifluoromethyl)benzamide
CID 167685587
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381238
5-chloro-N-(3,5-dimethylphenyl)-2-(methylamino)benzamide
CID 62165706
5-chloro-N-(4-chlorophenyl)-2-diphenylphosphoryloxybenzamide
CID 121416150
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
CID 73334324

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane?
The IUPAC name of [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane (CID 160546595) is [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane.
What is the SMILES notation for [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane?
The canonical SMILES for [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane is C.C.Cc1cc(NC(=O)c2cc(Cl)ccc2OP(=O)(O)O)cc(C(F)(F)F)c1.OCCNCCO.OCCNCCO.
What is the InChIKey of [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane?
The InChIKey is QXMYKLYAIZWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3NO5P.2C4H11NO2.2CH4/c1-8-4-9(15(17,18)19)6-11(5-8)20-14(21)12-7-10(16)2-3-13(12)25-26(22,23)24;2*6-3-1-5-2-4-7;;/h2-7H,1H3,(H,20,21)(H2,22,23,24);2*5-7H,1-4H2;2*1H4.
What are the key properties of [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane?
[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane has a molecular weight of 652.04 g/mol, XLogP of 2.78, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane is sourced from PubChem (CID 160546595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).