[(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

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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).