4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide

C16H21F4N3O — CID 95314936

IUPAC4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(F)c(C(F)(F)F)c1)N1CCN(C)CC1
InChIInChI=1S/C16H21F4N3O/c1-11(23-7-5-22(2)6-8-23)10-21-15(24)12-3-4-14(17)13(9-12)16(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyMGJMQWLSJABVDL-NSHDSACASA-N
MW347.36 g/mol
LogP2.21
Rot. Bonds4

About 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 95314936) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide
PubChem CID95314936
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(F)c(C(F)(F)F)c1)N1CCN(C)CC1
InChIInChI=1S/C16H21F4N3O/c1-11(23-7-5-22(2)6-8-23)10-21-15(24)12-3-4-14(17)13(9-12)16(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyMGJMQWLSJABVDL-NSHDSACASA-N
XLogP2.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
4-fluoro-N-(2-hydroxy-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 103771258
4-fluoro-3-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 122145119
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
N-[(2R)-2-amino-2-cyclopropylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 124550256
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 60596930
3,4-difluoro-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 95976798
3,4-difluoro-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30441217
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108
4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47187389
4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103721975

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide (CID 95314936) is 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide is C[C@@H](CNC(=O)c1ccc(F)c(C(F)(F)F)c1)N1CCN(C)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MGJMQWLSJABVDL-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-11(23-7-5-22(2)6-8-23)10-21-15(24)12-3-4-14(17)13(9-12)16(18,19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 347.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 95314936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).