3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

C23H26F3N3O3 — CID 29321277

IUPAC3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESCC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c1-3-16(2)32-20-6-4-5-17(15-20)21(30)27-18-7-9-19(10-8-18)28-11-13-29(14-12-28)22(31)23(24,25)26/h4-10,15-16H,3,11-14H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyYUQNURNDBHDELT-MRXNPFEDSA-N
MW449.47 g/mol
LogP4.33
Rot. Bonds6

About 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 29321277) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
PubChem CID29321277
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESCC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c1-3-16(2)32-20-6-4-5-17(15-20)21(30)27-18-7-9-19(10-8-18)28-11-13-29(14-12-28)22(31)23(24,25)26/h4-10,15-16H,3,11-14H2,1-2H3,(H,27,30)/t16-/m1/s1
InChIKeyYUQNURNDBHDELT-MRXNPFEDSA-N
XLogP4.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 43913391
3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358486
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
3-butan-2-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17149736
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-[(2S)-butan-2-yl]oxybenzamide
CID 41316307
3-(2-methylpropoxy)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7491837
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
3-methoxy-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]benzamide
CID 3949255
N-(4-piperidin-1-ylphenyl)-3-propoxybenzamide
CID 2894189

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (CID 29321277) is 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is CC[C@@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is YUQNURNDBHDELT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-3-16(2)32-20-6-4-5-17(15-20)21(30)27-18-7-9-19(10-8-18)28-11-13-29(14-12-28)22(31)23(24,25)26/h4-10,15-16H,3,11-14H2,1-2H3,(H,27,30)/t16-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 449.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 29321277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).