4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid

C29H32FN3O3 — CID 3008338

IUPAC4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H32FN3O3/c30-25-11-7-22(8-12-25)21-23-15-19-32(20-16-23)17-4-18-33(27-5-2-1-3-6-27)29(36)31-26-13-9-24(10-14-26)28(34)35/h1-3,5-14,23H,4,15-21H2,(H,31,36)(H,34,35)
InChIKeyPCVDQKZLQGSPHX-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.91
Rot. Bonds9

About 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid

4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid (PubChem CID 3008338) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid
PubChem CID3008338
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H32FN3O3/c30-25-11-7-22(8-12-25)21-23-15-19-32(20-16-23)17-4-18-33(27-5-2-1-3-6-27)29(36)31-26-13-9-24(10-14-26)28(34)35/h1-3,5-14,23H,4,15-21H2,(H,31,36)(H,34,35)
InChIKeyPCVDQKZLQGSPHX-UHFFFAOYSA-N
XLogP5.91
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid (CID 3008338) is 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid?
The InChIKey is PCVDQKZLQGSPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c30-25-11-7-22(8-12-25)21-23-15-19-32(20-16-23)17-4-18-33(27-5-2-1-3-6-27)29(36)31-26-13-9-24(10-14-26)28(34)35/h1-3,5-14,23H,4,15-21H2,(H,31,36)(H,34,35).
What are the key properties of 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid?
4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid has a molecular weight of 489.59 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 3008338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).