(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one

C27H29BrN2O — CID 92769934

IUPAC(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29BrN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3/t25-,26+/m1/s1
InChIKeyNWCRGSVHHTVQJS-FTJBHMTQSA-N
MW477.45 g/mol
LogP5.88
Rot. Bonds6

About (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one

(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 92769934) has the molecular formula C27H29BrN2O and a molecular weight of 477.45 g/mol. Its IUPAC name is (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID92769934
Molecular FormulaC27H29BrN2O
Molecular Weight477.45 g/mol
Exact Mass476.15
IUPAC Name(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29BrN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3/t25-,26+/m1/s1
InChIKeyNWCRGSVHHTVQJS-FTJBHMTQSA-N
XLogP5.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 92769934) is (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is NWCRGSVHHTVQJS-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H29BrN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3/t25-,26+/m1/s1.
What are the key properties of (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 477.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92769934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).