ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate

C33H38FN5O4 — CID 66710360

IUPACethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NC(=O)c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1
InChIInChI=1S/C33H38FN5O4/c1-2-43-33(42)30(25-6-4-3-5-7-25)38-16-14-28(15-17-38)36-31(40)29-13-10-26(22-35-29)32(41)39-20-18-37(19-21-39)23-24-8-11-27(34)12-9-24/h3-13,22,28,30H,2,14-21,23H2,1H3,(H,36,40)
InChIKeyFKZQMJSSWXQOPZ-UHFFFAOYSA-N
MW587.70 g/mol
LogP3.68
Rot. Bonds9

About ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate

ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate (PubChem CID 66710360) has the molecular formula C33H38FN5O4 and a molecular weight of 587.70 g/mol. Its IUPAC name is ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate
PubChem CID66710360
Molecular FormulaC33H38FN5O4
Molecular Weight587.70 g/mol
Exact Mass587.29
IUPAC Nameethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NC(=O)c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1
InChIInChI=1S/C33H38FN5O4/c1-2-43-33(42)30(25-6-4-3-5-7-25)38-16-14-28(15-17-38)36-31(40)29-13-10-26(22-35-29)32(41)39-20-18-37(19-21-39)23-24-8-11-27(34)12-9-24/h3-13,22,28,30H,2,14-21,23H2,1H3,(H,36,40)
InChIKeyFKZQMJSSWXQOPZ-UHFFFAOYSA-N
XLogP3.68
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate (CID 66710360) is ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCC(NC(=O)c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1.
What is the InChIKey of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate?
The InChIKey is FKZQMJSSWXQOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O4/c1-2-43-33(42)30(25-6-4-3-5-7-25)38-16-14-28(15-17-38)36-31(40)29-13-10-26(22-35-29)32(41)39-20-18-37(19-21-39)23-24-8-11-27(34)12-9-24/h3-13,22,28,30H,2,14-21,23H2,1H3,(H,36,40).
What are the key properties of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate?
ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate has a molecular weight of 587.70 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carbonyl]amino]piperidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 66710360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).