[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C27H25F3N2O4 — CID 46413267

IUPAC[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H25F3N2O4/c1-35-24-17-21(9-12-23(24)36-18-19-5-3-2-4-6-19)26(34)32-15-13-31(14-16-32)25(33)20-7-10-22(11-8-20)27(28,29)30/h2-12,17H,13-16,18H2,1H3
InChIKeyHEBXWYPUOKKJKS-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.89
Rot. Bonds6

About [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46413267) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46413267
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H25F3N2O4/c1-35-24-17-21(9-12-23(24)36-18-19-5-3-2-4-6-19)26(34)32-15-13-31(14-16-32)25(33)20-7-10-22(11-8-20)27(28,29)30/h2-12,17H,13-16,18H2,1H3
InChIKeyHEBXWYPUOKKJKS-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanone
CID 135290220
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 86878712
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46413267) is [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HEBXWYPUOKKJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-35-24-17-21(9-12-23(24)36-18-19-5-3-2-4-6-19)26(34)32-15-13-31(14-16-32)25(33)20-7-10-22(11-8-20)27(28,29)30/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 498.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46413267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).