4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide

C22H27F2N3O — CID 125163143

IUPAC4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESC[C@@H](CCNC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H27F2N3O/c1-16(27-13-11-26(2)12-14-27)9-10-25-22(28)18-5-3-17(4-6-18)20-8-7-19(23)15-21(20)24/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeySWVUDDFDVOVBFF-INIZCTEOSA-N
MW387.47 g/mol
LogP3.39
Rot. Bonds6

About 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide

4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide (PubChem CID 125163143) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
PubChem CID125163143
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESC[C@@H](CCNC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H27F2N3O/c1-16(27-13-11-26(2)12-14-27)9-10-25-22(28)18-5-3-17(4-6-18)20-8-7-19(23)15-21(20)24/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeySWVUDDFDVOVBFF-INIZCTEOSA-N
XLogP3.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
4-(2-cyanophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 126431535
5-hydroxy-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]pyridine-3-carboxamide
CID 125443479
4-(3-cyano-4-fluorophenyl)-N-(3-morpholin-4-ylbutyl)benzamide
CID 121498729
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 95872723
4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide
CID 95314936
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
4-(4-chloro-2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 121497318
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
CID 29200089
3,4-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30441217
1-(2,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43794426
4-fluoro-3-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 122145119

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide (CID 125163143) is 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide is C[C@@H](CCNC(=O)c1ccc(-c2ccc(F)cc2F)cc1)N1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
The InChIKey is SWVUDDFDVOVBFF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-16(27-13-11-26(2)12-14-27)9-10-25-22(28)18-5-3-17(4-6-18)20-8-7-19(23)15-21(20)24/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide?
4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide has a molecular weight of 387.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 125163143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).