tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

C30H34FN5O3 — CID 118203163

IUPACtert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN5O3/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyDNDKGBBLBQQDJS-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 118203163) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID118203163
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN5O3/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyDNDKGBBLBQQDJS-UHFFFAOYSA-N
XLogP4.37
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 118203163) is tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is DNDKGBBLBQQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)27-13-10-25(28(37)32-14-4-5-23-20-33-34-21-23)19-24(27)9-6-22-7-11-26(31)12-8-22/h7-8,10-13,19-21H,4-5,14-18H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118203163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).