N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide

C29H32ClF2N3O — CID 118727182

IUPACN-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide
SMILESCc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H32ClF2N3O/c1-21-4-13-27(18-28(21)30)35(29(36)24-7-11-26(32)12-8-24)15-3-14-34-17-16-33(19-22(34)2)20-23-5-9-25(31)10-6-23/h4-13,18,22H,3,14-17,19-20H2,1-2H3
InChIKeyXTAWWFMNDKGXAZ-UHFFFAOYSA-N
MW512.04 g/mol
LogP6.17
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide

N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide (PubChem CID 118727182) has the molecular formula C29H32ClF2N3O and a molecular weight of 512.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide
PubChem CID118727182
Molecular FormulaC29H32ClF2N3O
Molecular Weight512.04 g/mol
Exact Mass511.22
IUPAC NameN-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide
SMILESCc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H32ClF2N3O/c1-21-4-13-27(18-28(21)30)35(29(36)24-7-11-26(32)12-8-24)15-3-14-34-17-16-33(19-22(34)2)20-23-5-9-25(31)10-6-23/h4-13,18,22H,3,14-17,19-20H2,1-2H3
InChIKeyXTAWWFMNDKGXAZ-UHFFFAOYSA-N
XLogP6.17
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.04
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide (CID 118727182) is N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide is Cc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide?
The InChIKey is XTAWWFMNDKGXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O/c1-21-4-13-27(18-28(21)30)35(29(36)24-7-11-26(32)12-8-24)15-3-14-34-17-16-33(19-22(34)2)20-23-5-9-25(31)10-6-23/h4-13,18,22H,3,14-17,19-20H2,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide?
N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide has a molecular weight of 512.04 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-fluoro-N-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 118727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).