4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride

C30H34ClF2N5O5 — CID 66814180

About 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride

4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride (PubChem CID 66814180) has the molecular formula C30H34ClF2N5O5 and a molecular weight of 618.08 g/mol. Its IUPAC name is 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
• PubChem CID: 66814180
• Molecular Formula: C30H34ClF2N5O5
• Molecular Weight: 618.08 g/mol
• Exact Mass: 617.22
• IUPAC Name: 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
• SMILES: CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2)CC1.Cl
• InChI: InChI=1S/C30H33F2N5O5.ClH/c1-2-3-12-37(30(41)35-26-15-23(28(33)38)24(31)16-25(26)32)21-10-13-36(14-11-21)18-19-4-9-27(34-17-19)42-22-7-5-20(6-8-22)29(39)40;/h4-9,15-17,21H,2-3,10-14,18H2,1H3,(H2,33,38)(H,35,41)(H,39,40);1H
• InChIKey: DSVJAMGRPAGNML-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride?

The IUPAC name of 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride (CID 66814180) is 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)O)cc3)nc2)CC1.Cl.

What is the InChIKey of 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride?

The InChIKey is DSVJAMGRPAGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O5.ClH/c1-2-3-12-37(30(41)35-26-15-23(28(33)38)24(31)16-25(26)32)21-10-13-36(14-11-21)18-19-4-9-27(34-17-19)42-22-7-5-20(6-8-22)29(39)40;/h4-9,15-17,21H,2-3,10-14,18H2,1H3,(H2,33,38)(H,35,41)(H,39,40);1H.

What are the key properties of 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride?

4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride has a molecular weight of 618.08 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride is sourced from PubChem (CID 66814180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).