[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C29H28F6N2O2 — CID 12016231

IUPAC[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C29H28F6N2O2/c1-19-8-9-21(13-26(19)39-2)12-25-18-36(17-20-6-4-3-5-7-20)10-11-37(25)27(38)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h3-9,13-16,25H,10-12,17-18H2,1-2H3/t25-/m1/s1
InChIKeyVGCZPRDNAZUDHT-RUZDIDTESA-N
MW550.54 g/mol
LogP6.61
Rot. Bonds6

About [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 12016231) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID12016231
Molecular FormulaC29H28F6N2O2
Molecular Weight550.54 g/mol
Exact Mass550.21
IUPAC Name[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C29H28F6N2O2/c1-19-8-9-21(13-26(19)39-2)12-25-18-36(17-20-6-4-3-5-7-20)10-11-37(25)27(38)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h3-9,13-16,25H,10-12,17-18H2,1-2H3/t25-/m1/s1
InChIKeyVGCZPRDNAZUDHT-RUZDIDTESA-N
XLogP6.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 12016231) is [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is COc1cc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is VGCZPRDNAZUDHT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28F6N2O2/c1-19-8-9-21(13-26(19)39-2)12-25-18-36(17-20-6-4-3-5-7-20)10-11-37(25)27(38)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h3-9,13-16,25H,10-12,17-18H2,1-2H3/t25-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 550.54 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzyl-2-[(3-methoxy-4-methylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 12016231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).