methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate

C25H21Cl2F3N2O4 — CID 46941181

IUPACmethyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-9-10-31-21(27)13-17)19-8-5-16(12-20(19)26)23(34)32-18-6-3-15(4-7-18)11-22(33)36-2/h3-10,12-14,35H,11H2,1-2H3,(H,32,34)
InChIKeyXOORNXSCMPYOLN-UHFFFAOYSA-N
MW541.35 g/mol
LogP5.91
Rot. Bonds7

About methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate

methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate (PubChem CID 46941181) has the molecular formula C25H21Cl2F3N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
PubChem CID46941181
Molecular FormulaC25H21Cl2F3N2O4
Molecular Weight541.35 g/mol
Exact Mass540.08
IUPAC Namemethyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-9-10-31-21(27)13-17)19-8-5-16(12-20(19)26)23(34)32-18-6-3-15(4-7-18)11-22(33)36-2/h3-10,12-14,35H,11H2,1-2H3,(H,32,34)
InChIKeyXOORNXSCMPYOLN-UHFFFAOYSA-N
XLogP5.91
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.35
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate (CID 46941181) is methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate?
The InChIKey is XOORNXSCMPYOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4/c1-14(24(35,25(28,29)30)17-9-10-31-21(27)13-17)19-8-5-16(12-20(19)26)23(34)32-18-6-3-15(4-7-18)11-22(33)36-2/h3-10,12-14,35H,11H2,1-2H3,(H,32,34).
What are the key properties of methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate?
methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate has a molecular weight of 541.35 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 46941181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).