[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

C20H21Cl2F3N2O2 — CID 69416873

IUPAC[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C20H20ClF3N2O2.ClH/c1-28-18-10-14(9-15(11-18)20(22,23)24)19(27)26-7-6-25-12-17(26)8-13-2-4-16(21)5-3-13;/h2-5,9-11,17,25H,6-8,12H2,1H3;1H/t17-;/m1./s1
InChIKeyCDFXZBNIQPLGSD-UNTBIKODSA-N
MW449.30 g/mol
LogP4.45
Rot. Bonds4

About [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride

[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 69416873) has the molecular formula C20H21Cl2F3N2O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID69416873
Molecular FormulaC20H21Cl2F3N2O2
Molecular Weight449.30 g/mol
Exact Mass448.09
IUPAC Name[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C20H20ClF3N2O2.ClH/c1-28-18-10-14(9-15(11-18)20(22,23)24)19(27)26-7-6-25-12-17(26)8-13-2-4-16(21)5-3-13;/h2-5,9-11,17,25H,6-8,12H2,1H3;1H/t17-;/m1./s1
InChIKeyCDFXZBNIQPLGSD-UNTBIKODSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 69416873) is [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is COc1cc(C(=O)N2CCNC[C@H]2Cc2ccc(Cl)cc2)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is CDFXZBNIQPLGSD-UNTBIKODSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2.ClH/c1-28-18-10-14(9-15(11-18)20(22,23)24)19(27)26-7-6-25-12-17(26)8-13-2-4-16(21)5-3-13;/h2-5,9-11,17,25H,6-8,12H2,1H3;1H/t17-;/m1./s1.
What are the key properties of [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
[(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 449.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 69416873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).