methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate

C21H15ClF4N2O3 — CID 91810182

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2O)c2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-31-20(30)12-6-7-17(16(23)8-12)28(11-13-4-2-3-5-18(13)29)19-15(22)9-14(10-27-19)21(24,25)26/h2-10,29H,11H2,1H3
InChIKeyNKLDHOHYVGNCES-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.72
Rot. Bonds5

About methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate (PubChem CID 91810182) has the molecular formula C21H15ClF4N2O3 and a molecular weight of 454.81 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate
PubChem CID91810182
Molecular FormulaC21H15ClF4N2O3
Molecular Weight454.81 g/mol
Exact Mass454.07
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2O)c2ncc(C(F)(F)F)cc2Cl)c(F)c1
InChIInChI=1S/C21H15ClF4N2O3/c1-31-20(30)12-6-7-17(16(23)8-12)28(11-13-4-2-3-5-18(13)29)19-15(22)9-14(10-27-19)21(24,25)26/h2-10,29H,11H2,1H3
InChIKeyNKLDHOHYVGNCES-UHFFFAOYSA-N
XLogP5.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
CID 66600713
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclohexylmethyl)sulfamoyl]benzoate
CID 66601466
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837878
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 141280156
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-N-ethylacetamide
CID 47256308
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide
CID 87526451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate (CID 91810182) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(N(Cc2ccccc2O)c2ncc(C(F)(F)F)cc2Cl)c(F)c1.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate?
The InChIKey is NKLDHOHYVGNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O3/c1-31-20(30)12-6-7-17(16(23)8-12)28(11-13-4-2-3-5-18(13)29)19-15(22)9-14(10-27-19)21(24,25)26/h2-10,29H,11H2,1H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate has a molecular weight of 454.81 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 91810182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).