1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone

C31H41BrFN5O2 — CID 166353040

IUPAC1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C31H41BrFN5O2/c1-20-15-36(29(39)19-40-28-12-9-22(30(3,4)5)13-25(28)31(6,7)8)16-21(2)37(20)17-23-18-38(35-34-23)24-10-11-26(32)27(33)14-24/h9-14,18,20-21H,15-17,19H2,1-8H3/t20-,21+
InChIKeyKTWVFORCPOTFTO-OYRHEFFESA-N
MW614.60 g/mol
LogP6.26
Rot. Bonds6

About 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone

1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone (PubChem CID 166353040) has the molecular formula C31H41BrFN5O2 and a molecular weight of 614.60 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
PubChem CID166353040
Molecular FormulaC31H41BrFN5O2
Molecular Weight614.60 g/mol
Exact Mass613.24
IUPAC Name1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C31H41BrFN5O2/c1-20-15-36(29(39)19-40-28-12-9-22(30(3,4)5)13-25(28)31(6,7)8)16-21(2)37(20)17-23-18-38(35-34-23)24-10-11-26(32)27(33)14-24/h9-14,18,20-21H,15-17,19H2,1-8H3/t20-,21+
InChIKeyKTWVFORCPOTFTO-OYRHEFFESA-N
XLogP6.26
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone with MolForge

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Related Compounds

CID 166344525
CID 166344525
CID 166344638
CID 166344638
CID 166346735
CID 166346735
CID 166353112
CID 166353112
CID 167808841
CID 167808841
CID 55886737
CID 55886737
CID 166344361
CID 166344361
CID 166352890
CID 166352890
CID 166354249
CID 166354249
CID 166354372
CID 166354372
CID 166354585
CID 166354585

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The IUPAC name of 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone (CID 166353040) is 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The canonical SMILES for 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone is C[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2ccc(Br)c(F)c2)nn1.
What is the InChIKey of 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
The InChIKey is KTWVFORCPOTFTO-OYRHEFFESA-N. The full InChI is InChI=1S/C31H41BrFN5O2/c1-20-15-36(29(39)19-40-28-12-9-22(30(3,4)5)13-25(28)31(6,7)8)16-21(2)37(20)17-23-18-38(35-34-23)24-10-11-26(32)27(33)14-24/h9-14,18,20-21H,15-17,19H2,1-8H3/t20-,21+.
What are the key properties of 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone?
1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone has a molecular weight of 614.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-4-[[1-(4-bromo-3-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-(2,4-ditert-butylphenoxy)ethanone is sourced from PubChem (CID 166353040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).