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

C31H29F3N2O2 — CID 69418415

IUPAC[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N2O2/c1-38-29-18-26(17-27(19-29)31(32,33)34)30(37)36-14-13-35(20-22-7-3-2-4-8-22)21-28(36)16-23-11-12-24-9-5-6-10-25(24)15-23/h2-12,15,17-19,28H,13-14,16,20-21H2,1H3/t28-/m1/s1
InChIKeyZCSVADOCUGDVRT-MUUNZHRXSA-N
MW518.58 g/mol
LogP6.44
Rot. Bonds6

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

[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 69418415) has the molecular formula C31H29F3N2O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID69418415
Molecular FormulaC31H29F3N2O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N2O2/c1-38-29-18-26(17-27(19-29)31(32,33)34)30(37)36-14-13-35(20-22-7-3-2-4-8-22)21-28(36)16-23-11-12-24-9-5-6-10-25(24)15-23/h2-12,15,17-19,28H,13-14,16,20-21H2,1H3/t28-/m1/s1
InChIKeyZCSVADOCUGDVRT-MUUNZHRXSA-N
XLogP6.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 69420342
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 21077143
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 86596430
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[(E)-4-thiomorpholin-4-ylbut-2-enyl]piperazin-1-yl]methanone;dihydrochloride
CID 86584242
[(2R)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 87826855
[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87825806
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 18703564
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone
CID 139822822
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826495
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 57045964
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 173258776
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-(3-pyridin-3-ylprop-2-enyl)piperazin-1-yl]methanone
CID 90964705

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 69418415) is [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZCSVADOCUGDVRT-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H29F3N2O2/c1-38-29-18-26(17-27(19-29)31(32,33)34)30(37)36-14-13-35(20-22-7-3-2-4-8-22)21-28(36)16-23-11-12-24-9-5-6-10-25(24)15-23/h2-12,15,17-19,28H,13-14,16,20-21H2,1H3/t28-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 518.58 g/mol, XLogP of 6.44, 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-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69418415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).