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N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C21H21BrF5N3O — CID 156905317

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2c(F)cc(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C21H21BrF5N3O/c1-11-9-30(10-12(2)29(11)3)19-17(24)6-13(22)7-18(19)28-20(31)15-5-4-14(23)8-16(15)21(25,26)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,31)/t11-,12-/m0/s1
InChIKeyZITRZJFVWXDGNU-RYUDHWBXSA-N
MW506.31 g/mol
LogP5.53
Rot. Bonds3

About N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 156905317) has the molecular formula C21H21BrF5N3O and a molecular weight of 506.31 g/mol. Its IUPAC name is N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID156905317
Molecular FormulaC21H21BrF5N3O
Molecular Weight506.31 g/mol
Exact Mass505.08
IUPAC NameN-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2c(F)cc(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C21H21BrF5N3O/c1-11-9-30(10-12(2)29(11)3)19-17(24)6-13(22)7-18(19)28-20(31)15-5-4-14(23)8-16(15)21(25,26)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,31)/t11-,12-/m0/s1
InChIKeyZITRZJFVWXDGNU-RYUDHWBXSA-N
XLogP5.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 156905317) is N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2c(F)cc(Br)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is ZITRZJFVWXDGNU-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H21BrF5N3O/c1-11-9-30(10-12(2)29(11)3)19-17(24)6-13(22)7-18(19)28-20(31)15-5-4-14(23)8-16(15)21(25,26)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,31)/t11-,12-/m0/s1.
What are the key properties of N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 506.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 156905317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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