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

C31H36Cl2F5N3O2 — CID 87826475

IUPAC[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C31H34F5N3O2.2ClH/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22;;/h2-7,16,18-20,27H,8-15,17,21H2,1H3;2*1H/t27-;;/m1../s1
InChIKeyDENPKNNUHKRLAK-KFSCGDPASA-N
MW648.54 g/mol
LogP6.81
Rot. Bonds7

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

[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87826475) has the molecular formula C31H36Cl2F5N3O2 and a molecular weight of 648.54 g/mol. Its IUPAC name is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID87826475
Molecular FormulaC31H36Cl2F5N3O2
Molecular Weight648.54 g/mol
Exact Mass647.21
IUPAC Name[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C31H34F5N3O2.2ClH/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22;;/h2-7,16,18-20,27H,8-15,17,21H2,1H3;2*1H/t27-;;/m1../s1
InChIKeyDENPKNNUHKRLAK-KFSCGDPASA-N
XLogP6.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Snc 80
CID 123924
N,N-diethyl-4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]benzamide
CID 58313465
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
Biphenyl-4-yl[4-(3-methoxybenzyl)piperazin-1-yl]methanone
CID 1361220
3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 9799726
(4-Methoxypiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11603948
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 11703903
SNC80, >=98% (HPLC), solid
CID 16219954
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 45269440
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide
CID 53257965
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]benzamide
CID 53258998

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 87826475) is [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(CCN3CCC(F)(F)CC3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is DENPKNNUHKRLAK-KFSCGDPASA-N. The full InChI is InChI=1S/C31H34F5N3O2.2ClH/c1-41-28-19-25(18-26(20-28)31(34,35)36)29(40)39-15-14-38(13-12-37-10-8-30(32,33)9-11-37)21-27(39)17-22-6-7-23-4-2-3-5-24(23)16-22;;/h2-7,16,18-20,27H,8-15,17,21H2,1H3;2*1H/t27-;;/m1../s1.
What are the key properties of [(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 648.54 g/mol, XLogP of 6.81, 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-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87826475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).