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

C25H32F3N3O3 — CID 69369009

IUPAC[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OC(N)[C@@H](C)O)c1C
InChIInChI=1S/C25H32F3N3O3/c1-16-17(2)22(34-23(29)18(3)32)9-6-19(16)10-11-30-12-14-31(15-13-30)24(33)20-4-7-21(8-5-20)25(26,27)28/h4-9,18,23,32H,10-15,29H2,1-3H3/t18-,23?/m1/s1
InChIKeyUKNGOXQRHGPBQK-FKSKYRLFSA-N
MW479.54 g/mol
LogP3.37
Rot. Bonds7

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

[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 69369009) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID69369009
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OC(N)[C@@H](C)O)c1C
InChIInChI=1S/C25H32F3N3O3/c1-16-17(2)22(34-23(29)18(3)32)9-6-19(16)10-11-30-12-14-31(15-13-30)24(33)20-4-7-21(8-5-20)25(26,27)28/h4-9,18,23,32H,10-15,29H2,1-3H3/t18-,23?/m1/s1
InChIKeyUKNGOXQRHGPBQK-FKSKYRLFSA-N
XLogP3.37
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[4-(cyclopentylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368009
[4-[2-[4-[3-(cyclohexylmethylamino)propoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69368186
[4-[[4-(3-aminopropoxy)-2,3-dimethylphenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 11510678
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
(4-tert-butylphenyl)-[4-(2-fluoroethyl)piperazin-1-yl]methanone
CID 88873532
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71783092
[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53145435
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 69369009) is [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(CCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OC(N)[C@@H](C)O)c1C.
What is the InChIKey of [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is UKNGOXQRHGPBQK-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-16-17(2)22(34-23(29)18(3)32)9-6-19(16)10-11-30-12-14-31(15-13-30)24(33)20-4-7-21(8-5-20)25(26,27)28/h4-9,18,23,32H,10-15,29H2,1-3H3/t18-,23?/m1/s1.
What are the key properties of [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 479.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2R)-1-amino-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69369009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).