tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate

C30H34F3N3O2 — CID 154927493

IUPACtert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CCc2c(F)cncc2CC(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C30H34F3N3O2/c1-30(2,3)38-29(37)36-15-14-35-25(19-36)12-13-26-22(17-34-18-28(26)33)16-27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-11,17-18,25,27,35H,12-16,19H2,1-3H3
InChIKeyLYTAMRZRHVBFHK-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 154927493) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID154927493
Molecular FormulaC30H34F3N3O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Nametert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CCc2c(F)cncc2CC(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C30H34F3N3O2/c1-30(2,3)38-29(37)36-15-14-35-25(19-36)12-13-26-22(17-34-18-28(26)33)16-27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-11,17-18,25,27,35H,12-16,19H2,1-3H3
InChIKeyLYTAMRZRHVBFHK-UHFFFAOYSA-N
XLogP6.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 154927493) is tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(CCc2c(F)cncc2CC(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is LYTAMRZRHVBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O2/c1-30(2,3)38-29(37)36-15-14-35-25(19-36)12-13-26-22(17-34-18-28(26)33)16-27(20-4-8-23(31)9-5-20)21-6-10-24(32)11-7-21/h4-11,17-18,25,27,35H,12-16,19H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[2,2-bis(4-fluorophenyl)ethyl]-5-fluoro-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 154927493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).