tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate

C28H32FN5O2 — CID 54256929

IUPACtert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)OC(C)(C)C)c4ccc(F)cc4)CC3)nc2)cc1
InChIInChI=1S/C28H32FN5O2/c1-28(2,3)36-27(35)25(20-8-11-23(29)12-9-20)34-16-14-33(15-17-34)24-13-10-22(18-32-24)19-4-6-21(7-5-19)26(30)31/h4-13,18,25H,14-17H2,1-3H3,(H3,30,31)
InChIKeyRASMAOXNXCKZTN-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate

tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate (PubChem CID 54256929) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate
PubChem CID54256929
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Nametert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)OC(C)(C)C)c4ccc(F)cc4)CC3)nc2)cc1
InChIInChI=1S/C28H32FN5O2/c1-28(2,3)36-27(35)25(20-8-11-23(29)12-9-20)34-16-14-33(15-17-34)24-13-10-22(18-32-24)19-4-6-21(7-5-19)26(30)31/h4-13,18,25H,14-17H2,1-3H3,(H3,30,31)
InChIKeyRASMAOXNXCKZTN-UHFFFAOYSA-N
XLogP4.38
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57401219
(R)-Cyclohexyl-{(3S,4S)-3-phenyl-4-[4-(propyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-acetic acid
CID 505878
tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959998
tert-butyl (2S)-2-cyano-2-[(3-fluoro-2-pyridinyl)-hydroxyamino]-2-phenylacetate
CID 134960186
Tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 130277134
Methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18517993
Methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518035
Methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
Methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518076
Methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518109
Ethyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate
CID 21895304
2-[4-[5-(4-Carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 54149599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate (CID 54256929) is tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(C(C(=O)OC(C)(C)C)c4ccc(F)cc4)CC3)nc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is RASMAOXNXCKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-28(2,3)36-27(35)25(20-8-11-23(29)12-9-20)34-16-14-33(15-17-34)24-13-10-22(18-32-24)19-4-6-21(7-5-19)26(30)31/h4-13,18,25H,14-17H2,1-3H3,(H3,30,31).
What are the key properties of tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate?
tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 489.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 54256929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).