4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide

C26H32ClF3N4O3 — CID 146616032

IUPAC4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1OCCCCl
InChIInChI=1S/C26H32ClF3N4O3/c1-3-24(35)32-22-15-18(6-8-23(22)37-14-4-9-27)25(36)31-20-7-5-19(21(16-20)26(28,29)30)17-34-12-10-33(2)11-13-34/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyYGCTYRAMPDGNKI-UHFFFAOYSA-N
MW541.01 g/mol
LogP5.06
Rot. Bonds10

About 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide

4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide (PubChem CID 146616032) has the molecular formula C26H32ClF3N4O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide
PubChem CID146616032
Molecular FormulaC26H32ClF3N4O3
Molecular Weight541.01 g/mol
Exact Mass540.21
IUPAC Name4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1OCCCCl
InChIInChI=1S/C26H32ClF3N4O3/c1-3-24(35)32-22-15-18(6-8-23(22)37-14-4-9-27)25(36)31-20-7-5-19(21(16-20)26(28,29)30)17-34-12-10-33(2)11-13-34/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyYGCTYRAMPDGNKI-UHFFFAOYSA-N
XLogP5.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide (CID 146616032) is 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1OCCCCl.
What is the InChIKey of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide?
The InChIKey is YGCTYRAMPDGNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4O3/c1-3-24(35)32-22-15-18(6-8-23(22)37-14-4-9-27)25(36)31-20-7-5-19(21(16-20)26(28,29)30)17-34-12-10-33(2)11-13-34/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide?
4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide has a molecular weight of 541.01 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 146616032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).