(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one

C27H28Cl2N2O — CID 92770642

IUPAC(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H28Cl2N2O/c1-2-25(20-6-4-3-5-7-20)27(32)31-18-16-30(17-19-31)26(21-8-12-23(28)13-9-21)22-10-14-24(29)15-11-22/h3-15,25-26H,2,16-19H2,1H3/t25-/m1/s1
InChIKeyYUKXASBYVBSLND-RUZDIDTESA-N
MW467.44 g/mol
LogP6.42
Rot. Bonds6

About (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one

(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 92770642) has the molecular formula C27H28Cl2N2O and a molecular weight of 467.44 g/mol. Its IUPAC name is (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID92770642
Molecular FormulaC27H28Cl2N2O
Molecular Weight467.44 g/mol
Exact Mass466.16
IUPAC Name(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H28Cl2N2O/c1-2-25(20-6-4-3-5-7-20)27(32)31-18-16-30(17-19-31)26(21-8-12-23(28)13-9-21)22-10-14-24(29)15-11-22/h3-15,25-26H,2,16-19H2,1H3/t25-/m1/s1
InChIKeyYUKXASBYVBSLND-RUZDIDTESA-N
XLogP6.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 92770642) is (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is YUKXASBYVBSLND-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28Cl2N2O/c1-2-25(20-6-4-3-5-7-20)27(32)31-18-16-30(17-19-31)26(21-8-12-23(28)13-9-21)22-10-14-24(29)15-11-22/h3-15,25-26H,2,16-19H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 467.44 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92770642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).