3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide

C26H32BrF3N4O3 — CID 146615270

IUPAC3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)Br
InChIInChI=1S/C26H32BrF3N4O3/c1-16(2)37-23-8-6-18(13-22(23)32-24(35)17(3)27)25(36)31-20-7-5-19(21(14-20)26(28,29)30)15-34-11-9-33(4)10-12-34/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyPSKMJMOIIYSGMV-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.21
Rot. Bonds8

About 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide

3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide (PubChem CID 146615270) has the molecular formula C26H32BrF3N4O3 and a molecular weight of 585.47 g/mol. Its IUPAC name is 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
PubChem CID146615270
Molecular FormulaC26H32BrF3N4O3
Molecular Weight585.47 g/mol
Exact Mass584.16
IUPAC Name3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)Br
InChIInChI=1S/C26H32BrF3N4O3/c1-16(2)37-23-8-6-18(13-22(23)32-24(35)17(3)27)25(36)31-20-7-5-19(21(14-20)26(28,29)30)15-34-11-9-33(4)10-12-34/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyPSKMJMOIIYSGMV-UHFFFAOYSA-N
XLogP5.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide (CID 146615270) is 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C(C)Br.
What is the InChIKey of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?
The InChIKey is PSKMJMOIIYSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrF3N4O3/c1-16(2)37-23-8-6-18(13-22(23)32-24(35)17(3)27)25(36)31-20-7-5-19(21(14-20)26(28,29)30)15-34-11-9-33(4)10-12-34/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,36)(H,32,35).
What are the key properties of 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide?
3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide has a molecular weight of 585.47 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropanoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 146615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).