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

C28H26F6N2O2 — CID 87825868

IUPAC[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O2/c1-38-25-15-21(14-23(16-25)28(32,33)34)26(37)36-12-11-35(17-20-5-3-2-4-6-20)18-24(36)13-19-7-9-22(10-8-19)27(29,30)31/h2-10,14-16,24H,11-13,17-18H2,1H3/t24-/m1/s1
InChIKeyIMOUXHWQXXLAQU-XMMPIXPASA-N
MW536.52 g/mol
LogP6.30
Rot. Bonds6

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

[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87825868) has the molecular formula C28H26F6N2O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID87825868
Molecular FormulaC28H26F6N2O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O2/c1-38-25-15-21(14-23(16-25)28(32,33)34)26(37)36-12-11-35(17-20-5-3-2-4-6-20)18-24(36)13-19-7-9-22(10-8-19)27(29,30)31/h2-10,14-16,24H,11-13,17-18H2,1H3/t24-/m1/s1
InChIKeyIMOUXHWQXXLAQU-XMMPIXPASA-N
XLogP6.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

Snc 80
CID 123924
N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
(4-(3-(Dimethylamino)-1-phenoxypropyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948319
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzamide
CID 53257621
[4-[(3-Methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58313427
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
2-[(E)-3-(4-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71458474
N-Ethyl-4-[(3-methoxy-phenyl)-(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44307198
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
3-(difluoromethoxy)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 2105607
3-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2462542
Biphenyl-4-yl[4-(3-methoxybenzyl)piperazin-1-yl]methanone
CID 1361220

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87825868) is [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is IMOUXHWQXXLAQU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26F6N2O2/c1-38-25-15-21(14-23(16-25)28(32,33)34)26(37)36-12-11-35(17-20-5-3-2-4-6-20)18-24(36)13-19-7-9-22(10-8-19)27(29,30)31/h2-10,14-16,24H,11-13,17-18H2,1H3/t24-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 536.52 g/mol, XLogP of 6.30, 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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87825868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).