tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C33H44BrF3N4O3 — CID 71058848

IUPACtert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H44BrF3N4O3/c1-31(2,3)27-21-40(29(26-12-11-25(34)20-38-26)23-7-9-24(10-8-23)33(35,36)37)17-18-41(27)28(42)19-22-13-15-39(16-14-22)30(43)44-32(4,5)6/h7-12,20,22,27,29H,13-19,21H2,1-6H3/t27-,29?/m1/s1
InChIKeyKSQCBQCFVJOIPY-SCBLGKRXSA-N
MW681.64 g/mol
LogP7.55
Rot. Bonds5

About tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71058848) has the molecular formula C33H44BrF3N4O3 and a molecular weight of 681.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID71058848
Molecular FormulaC33H44BrF3N4O3
Molecular Weight681.64 g/mol
Exact Mass680.25
IUPAC Nametert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H44BrF3N4O3/c1-31(2,3)27-21-40(29(26-12-11-25(34)20-38-26)23-7-9-24(10-8-23)33(35,36)37)17-18-41(27)28(42)19-22-13-15-39(16-14-22)30(43)44-32(4,5)6/h7-12,20,22,27,29H,13-19,21H2,1-6H3/t27-,29?/m1/s1
InChIKeyKSQCBQCFVJOIPY-SCBLGKRXSA-N
XLogP7.55
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71058848) is tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is KSQCBQCFVJOIPY-SCBLGKRXSA-N. The full InChI is InChI=1S/C33H44BrF3N4O3/c1-31(2,3)27-21-40(29(26-12-11-25(34)20-38-26)23-7-9-24(10-8-23)33(35,36)37)17-18-41(27)28(42)19-22-13-15-39(16-14-22)30(43)44-32(4,5)6/h7-12,20,22,27,29H,13-19,21H2,1-6H3/t27-,29?/m1/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 681.64 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71058848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).