tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate

C25H27BrF3N3O3 — CID 151761834

IUPACtert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(O)(c3cc4ccccc4[nH]3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C25H27BrF3N3O3/c1-23(2,3)35-22(33)32-12-10-31(11-13-32)20-9-8-17(15-18(20)26)24(34,25(27,28)29)21-14-16-6-4-5-7-19(16)30-21/h4-9,14-15,30,34H,10-13H2,1-3H3
InChIKeyRQSNPMGECMLAFL-UHFFFAOYSA-N
MW554.41 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 151761834) has the molecular formula C25H27BrF3N3O3 and a molecular weight of 554.41 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate
PubChem CID151761834
Molecular FormulaC25H27BrF3N3O3
Molecular Weight554.41 g/mol
Exact Mass553.12
IUPAC Nametert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(O)(c3cc4ccccc4[nH]3)C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C25H27BrF3N3O3/c1-23(2,3)35-22(33)32-12-10-31(11-13-32)20-9-8-17(15-18(20)26)24(34,25(27,28)29)21-14-16-6-4-5-7-19(16)30-21/h4-9,14-15,30,34H,10-13H2,1-3H3
InChIKeyRQSNPMGECMLAFL-UHFFFAOYSA-N
XLogP5.79
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.41
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 110605664
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CID 141465612
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]piperazine-1-carboxylate
CID 86647188
tert-butyl (3R,4S)-3-ethyl-4-(1H-indol-2-ylmethyl)piperidine-1-carboxylate
CID 101450013
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate (CID 151761834) is tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(O)(c3cc4ccccc4[nH]3)C(F)(F)F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate?
The InChIKey is RQSNPMGECMLAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N3O3/c1-23(2,3)35-22(33)32-12-10-31(11-13-32)20-9-8-17(15-18(20)26)24(34,25(27,28)29)21-14-16-6-4-5-7-19(16)30-21/h4-9,14-15,30,34H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 554.41 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-4-[2,2,2-trifluoro-1-hydroxy-1-(1H-indol-2-yl)ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 151761834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).