[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H34F3N3O2 — CID 11662947

IUPAC[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCN(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C26H34F3N3O2/c1-18-19(2)24(34-17-16-30(4)5)11-10-23(18)20(3)31-12-14-32(15-13-31)25(33)21-6-8-22(9-7-21)26(27,28)29/h6-11,20H,12-17H2,1-5H3/t20-/m1/s1
InChIKeyKGWDZPBRJBSJST-HXUWFJFHSA-N
MW477.57 g/mol
LogP4.78
Rot. Bonds7

About [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11662947) has the molecular formula C26H34F3N3O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11662947
Molecular FormulaC26H34F3N3O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCN(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C26H34F3N3O2/c1-18-19(2)24(34-17-16-30(4)5)11-10-23(18)20(3)31-12-14-32(15-13-31)25(33)21-6-8-22(9-7-21)26(27,28)29/h6-11,20H,12-17H2,1-5H3/t20-/m1/s1
InChIKeyKGWDZPBRJBSJST-HXUWFJFHSA-N
XLogP4.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11662947) is [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCN(C)C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KGWDZPBRJBSJST-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F3N3O2/c1-18-19(2)24(34-17-16-30(4)5)11-10-23(18)20(3)31-12-14-32(15-13-31)25(33)21-6-8-22(9-7-21)26(27,28)29/h6-11,20H,12-17H2,1-5H3/t20-/m1/s1.
What are the key properties of [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 477.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11662947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).