5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid

C25H17ClFN3O4 — CID 58034874

IUPAC5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1cnc(C(=O)c2ccc(Oc3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C25H17ClFN3O4/c1-30(18-7-3-16(26)4-8-18)19-13-28-24(29-14-19)23(31)15-2-11-22(21(12-15)25(32)33)34-20-9-5-17(27)6-10-20/h2-14H,1H3,(H,32,33)
InChIKeyDAYGYMWESJNAPO-UHFFFAOYSA-N
MW477.88 g/mol
LogP5.76
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid

5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid (PubChem CID 58034874) has the molecular formula C25H17ClFN3O4 and a molecular weight of 477.88 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid
PubChem CID58034874
Molecular FormulaC25H17ClFN3O4
Molecular Weight477.88 g/mol
Exact Mass477.09
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1cnc(C(=O)c2ccc(Oc3ccc(F)cc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C25H17ClFN3O4/c1-30(18-7-3-16(26)4-8-18)19-13-28-24(29-14-19)23(31)15-2-11-22(21(12-15)25(32)33)34-20-9-5-17(27)6-10-20/h2-14H,1H3,(H,32,33)
InChIKeyDAYGYMWESJNAPO-UHFFFAOYSA-N
XLogP5.76
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.88
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034909
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 58034964
5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034984
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
CID 58034911
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
2-(4-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67531661
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
[4-[3-(4-chlorophenyl)-4-[4-(4-fluorobenzoyl)phenoxy]phenoxy]phenyl]-(4-fluorophenyl)methanone
CID 101215966
5-chloro-6-(4-fluorophenoxy)pyridine-3-carboxylic acid
CID 16784100
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
5-chloro-2-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733253

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid (CID 58034874) is 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid is CN(c1ccc(Cl)cc1)c1cnc(C(=O)c2ccc(Oc3ccc(F)cc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid?
The InChIKey is DAYGYMWESJNAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O4/c1-30(18-7-3-16(26)4-8-18)19-13-28-24(29-14-19)23(31)15-2-11-22(21(12-15)25(32)33)34-20-9-5-17(27)6-10-20/h2-14H,1H3,(H,32,33).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid has a molecular weight of 477.88 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid is sourced from PubChem (CID 58034874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).