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

C33H40FN5O3 — CID 66714865

IUPACethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NCc2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1
InChIInChI=1S/C33H40FN5O3/c1-2-42-33(41)31(26-6-4-3-5-7-26)38-16-14-29(15-17-38)36-23-30-13-10-27(22-35-30)32(40)39-20-18-37(19-21-39)24-25-8-11-28(34)12-9-25/h3-13,22,29,31,36H,2,14-21,23-24H2,1H3
InChIKeyRYMFXHRPUNHIKG-UHFFFAOYSA-N
MW573.71 g/mol
LogP4.04
Rot. Bonds10

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

ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate (PubChem CID 66714865) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate
PubChem CID66714865
Molecular FormulaC33H40FN5O3
Molecular Weight573.71 g/mol
Exact Mass573.31
IUPAC Nameethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NCc2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1
InChIInChI=1S/C33H40FN5O3/c1-2-42-33(41)31(26-6-4-3-5-7-26)38-16-14-29(15-17-38)36-23-30-13-10-27(22-35-30)32(40)39-20-18-37(19-21-39)24-25-8-11-28(34)12-9-25/h3-13,22,29,31,36H,2,14-21,23-24H2,1H3
InChIKeyRYMFXHRPUNHIKG-UHFFFAOYSA-N
XLogP4.04
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.04
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]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate (CID 66714865) is ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCC(NCc2ccc(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]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate?
The InChIKey is RYMFXHRPUNHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-2-42-33(41)31(26-6-4-3-5-7-26)38-16-14-29(15-17-38)36-23-30-13-10-27(22-35-30)32(40)39-20-18-37(19-21-39)24-25-8-11-28(34)12-9-25/h3-13,22,29,31,36H,2,14-21,23-24H2,1H3.
What are the key properties of ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate?
ethyl 2-[4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate has a molecular weight of 573.71 g/mol, XLogP of 4.04, 10 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]-2-pyridinyl]methylamino]piperidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 66714865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).