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

C23H25ClF3N3O3 — CID 43913391

IUPAC3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H25ClF3N3O3/c1-3-15(2)33-18-6-4-5-16(13-18)21(31)28-17-7-8-20(19(24)14-17)29-9-11-30(12-10-29)22(32)23(25,26)27/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,31)
InChIKeyFFNCWKHFJHPTHL-UHFFFAOYSA-N
MW483.92 g/mol
LogP4.98
Rot. Bonds6

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

3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 43913391) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
PubChem CID43913391
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Name3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)c(Cl)c2)c1
InChIInChI=1S/C23H25ClF3N3O3/c1-3-15(2)33-18-6-4-5-16(13-18)21(31)28-17-7-8-20(19(24)14-17)29-9-11-30(12-10-29)22(32)23(25,26)27/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,31)
InChIKeyFFNCWKHFJHPTHL-UHFFFAOYSA-N
XLogP4.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.98
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-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 29321277
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-[(2S)-butan-2-yl]oxybenzamide
CID 41316307
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 3340593
N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
CID 28673178

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (CID 43913391) is 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is CCC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)c(Cl)c2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is FFNCWKHFJHPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-3-15(2)33-18-6-4-5-16(13-18)21(31)28-17-7-8-20(19(24)14-17)29-9-11-30(12-10-29)22(32)23(25,26)27/h4-8,13-15H,3,9-12H2,1-2H3,(H,28,31).
What are the key properties of 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 483.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 43913391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).