4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C28H30F3N3O — CID 10277567

IUPAC4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(C)C)CC3)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F3N3O/c1-19(2)33-14-16-34(17-15-33)24-11-9-23(10-12-24)32-27(35)25-13-4-20(3)18-26(25)21-5-7-22(8-6-21)28(29,30)31/h4-13,18-19H,14-17H2,1-3H3,(H,32,35)
InChIKeyKUVBNAMBJGUEFB-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.46
Rot. Bonds5

About 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10277567) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10277567
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(C(C)C)CC3)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H30F3N3O/c1-19(2)33-14-16-34(17-15-33)24-11-9-23(10-12-24)32-27(35)25-13-4-20(3)18-26(25)21-5-7-22(8-6-21)28(29,30)31/h4-13,18-19H,14-17H2,1-3H3,(H,32,35)
InChIKeyKUVBNAMBJGUEFB-UHFFFAOYSA-N
XLogP6.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054
4-methoxy-2-(4-propan-2-ylphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 10116194
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
2,3,4-trifluoro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502704
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7777818
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10277567) is 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(C(C)C)CC3)cc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KUVBNAMBJGUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-19(2)33-14-16-34(17-15-33)24-11-9-23(10-12-24)32-27(35)25-13-4-20(3)18-26(25)21-5-7-22(8-6-21)28(29,30)31/h4-13,18-19H,14-17H2,1-3H3,(H,32,35).
What are the key properties of 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10277567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).