3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid

C22H20FN5O3 — CID 46285265

IUPAC3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H20FN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31)
InChIKeyWRTWMGZLGWYRQZ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.89
Rot. Bonds5

About 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid

3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46285265) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46285265
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H20FN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31)
InChIKeyWRTWMGZLGWYRQZ-UHFFFAOYSA-N
XLogP2.89
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-({4-[(2-Cyanophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587965
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 3r
CID 70702129
Bisanilinopyrimidine, 6m
CID 70702142

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid (CID 46285265) is 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCN(c3ncccn3)CC2)c(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is WRTWMGZLGWYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-17-5-2-15(3-6-17)20(29)26-18-14-16(21(30)31)4-7-19(18)27-10-12-28(13-11-27)22-24-8-1-9-25-22/h1-9,14H,10-13H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid?
3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 421.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46285265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).