3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid

C23H19Cl2F3N2O3 — CID 46941259

IUPAC3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid
SMILESCC(c1ccc(CNc2cccc(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N2O3/c1-13(22(33,23(26,27)28)16-7-8-29-20(25)11-16)18-6-5-14(9-19(18)24)12-30-17-4-2-3-15(10-17)21(31)32/h2-11,13,30,33H,12H2,1H3,(H,31,32)
InChIKeyKIJUIQCYWCBEQR-UHFFFAOYSA-N
MW499.32 g/mol
LogP6.25
Rot. Bonds7

About 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid

3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid (PubChem CID 46941259) has the molecular formula C23H19Cl2F3N2O3 and a molecular weight of 499.32 g/mol. Its IUPAC name is 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid
PubChem CID46941259
Molecular FormulaC23H19Cl2F3N2O3
Molecular Weight499.32 g/mol
Exact Mass498.07
IUPAC Name3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid
SMILESCC(c1ccc(CNc2cccc(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N2O3/c1-13(22(33,23(26,27)28)16-7-8-29-20(25)11-16)18-6-5-14(9-19(18)24)12-30-17-4-2-3-15(10-17)21(31)32/h2-11,13,30,33H,12H2,1H3,(H,31,32)
InChIKeyKIJUIQCYWCBEQR-UHFFFAOYSA-N
XLogP6.25
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.32
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid with MolForge

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Related Compounds

2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid
CID 46941004
[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate
CID 90214714
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 59508755
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 87114504
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
methyl 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoate
CID 59508746
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
CID 90214684
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid (CID 46941259) is 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid is CC(c1ccc(CNc2cccc(C(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid?
The InChIKey is KIJUIQCYWCBEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O3/c1-13(22(33,23(26,27)28)16-7-8-29-20(25)11-16)18-6-5-14(9-19(18)24)12-30-17-4-2-3-15(10-17)21(31)32/h2-11,13,30,33H,12H2,1H3,(H,31,32).
What are the key properties of 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid?
3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid has a molecular weight of 499.32 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 46941259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).