[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C28H33Cl2F8N3O2 — CID 87825839

IUPAC[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H31F8N3O2.2ClH/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33;;/h2-5,15-17,23H,6-14,18H2,1H3;2*1H/t23-;;/m1../s1
InChIKeySZHWLQPPLDMFMM-MQWQBNKOSA-N
MW666.48 g/mol
LogP6.68
Rot. Bonds7

About [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87825839) has the molecular formula C28H33Cl2F8N3O2 and a molecular weight of 666.48 g/mol. Its IUPAC name is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID87825839
Molecular FormulaC28H33Cl2F8N3O2
Molecular Weight666.48 g/mol
Exact Mass665.18
IUPAC Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C28H31F8N3O2.2ClH/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33;;/h2-5,15-17,23H,6-14,18H2,1H3;2*1H/t23-;;/m1../s1
InChIKeySZHWLQPPLDMFMM-MQWQBNKOSA-N
XLogP6.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 87825839) is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is SZHWLQPPLDMFMM-MQWQBNKOSA-N. The full InChI is InChI=1S/C28H31F8N3O2.2ClH/c1-41-24-16-20(15-22(17-24)28(34,35)36)25(40)39-13-12-38(11-10-37-8-6-26(29,30)7-9-37)18-23(39)14-19-2-4-21(5-3-19)27(31,32)33;;/h2-5,15-17,23H,6-14,18H2,1H3;2*1H/t23-;;/m1../s1.
What are the key properties of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 666.48 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).