methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate

C24H19ClF4N2O4 — CID 44545645

IUPACmethyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate
SMILESCOC(=O)c1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)C(O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C24H19ClF4N2O4/c1-35-23(34)19-12-18(8-9-20(19)25)31(22(33)21(32)14-2-5-16(26)6-3-14)11-10-17-7-4-15(13-30-17)24(27,28)29/h2-9,12-13,21,32H,10-11H2,1H3
InChIKeyWUCIVXHPHVCJFD-UHFFFAOYSA-N
MW510.87 g/mol
LogP4.99
Rot. Bonds7

About methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate

methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate (PubChem CID 44545645) has the molecular formula C24H19ClF4N2O4 and a molecular weight of 510.87 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate
PubChem CID44545645
Molecular FormulaC24H19ClF4N2O4
Molecular Weight510.87 g/mol
Exact Mass510.10
IUPAC Namemethyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate
SMILESCOC(=O)c1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)C(O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C24H19ClF4N2O4/c1-35-23(34)19-12-18(8-9-20(19)25)31(22(33)21(32)14-2-5-16(26)6-3-14)11-10-17-7-4-15(13-30-17)24(27,28)29/h2-9,12-13,21,32H,10-11H2,1H3
InChIKeyWUCIVXHPHVCJFD-UHFFFAOYSA-N
XLogP4.99
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate (CID 44545645) is methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate is COC(=O)c1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)C(O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate?
The InChIKey is WUCIVXHPHVCJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N2O4/c1-35-23(34)19-12-18(8-9-20(19)25)31(22(33)21(32)14-2-5-16(26)6-3-14)11-10-17-7-4-15(13-30-17)24(27,28)29/h2-9,12-13,21,32H,10-11H2,1H3.
What are the key properties of methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate?
methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate has a molecular weight of 510.87 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]amino]benzoate is sourced from PubChem (CID 44545645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).