3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid

C24H30FN3O3 — CID 21031259

IUPAC3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(=O)O)ccc2F)C2CCN(C)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-4-27(5-2)23(29)17-6-9-19(10-7-17)28(20-12-14-26(3)15-13-20)22-16-18(24(30)31)8-11-21(22)25/h6-11,16,20H,4-5,12-15H2,1-3H3,(H,30,31)
InChIKeyMERHPFYRPDZXCW-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.24
Rot. Bonds7

About 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid

3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid (PubChem CID 21031259) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
PubChem CID21031259
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(=O)O)ccc2F)C2CCN(C)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-4-27(5-2)23(29)17-6-9-19(10-7-17)28(20-12-14-26(3)15-13-20)22-16-18(24(30)31)8-11-21(22)25/h6-11,16,20H,4-5,12-15H2,1-3H3,(H,30,31)
InChIKeyMERHPFYRPDZXCW-UHFFFAOYSA-N
XLogP4.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid?
The IUPAC name of 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid (CID 21031259) is 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid is CCN(CC)C(=O)c1ccc(N(c2cc(C(=O)O)ccc2F)C2CCN(C)CC2)cc1.
What is the InChIKey of 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid?
The InChIKey is MERHPFYRPDZXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-4-27(5-2)23(29)17-6-9-19(10-7-17)28(20-12-14-26(3)15-13-20)22-16-18(24(30)31)8-11-21(22)25/h6-11,16,20H,4-5,12-15H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid?
3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid has a molecular weight of 427.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylcarbamoyl)-N-(1-methylpiperidin-4-yl)anilino]-4-fluorobenzoic acid is sourced from PubChem (CID 21031259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).