3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

C20H21ClFN3O3 — CID 134149266

IUPAC3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C20H21ClFN3O3/c1-12-15(22)5-4-14(18(12)21)19(26)23-16-11-13(20(27)28)3-6-17(16)25-9-7-24(2)8-10-25/h3-6,11H,7-10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyAYROZPQFRORZAA-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.49
Rot. Bonds4

About 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 134149266) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID134149266
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C20H21ClFN3O3/c1-12-15(22)5-4-14(18(12)21)19(26)23-16-11-13(20(27)28)3-6-17(16)25-9-7-24(2)8-10-25/h3-6,11H,7-10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyAYROZPQFRORZAA-UHFFFAOYSA-N
XLogP3.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 134149266) is 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is Cc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is AYROZPQFRORZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-12-15(22)5-4-14(18(12)21)19(26)23-16-11-13(20(27)28)3-6-17(16)25-9-7-24(2)8-10-25/h3-6,11H,7-10H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 405.86 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 134149266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).