4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide

C22H23F6N3O2 — CID 118374041

IUPAC4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@H]1CN(Cc2ccc(C(=O)NO)cc2)CCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3O2/c1-14-11-30(12-15-2-4-17(5-3-15)20(32)29-33)6-7-31(14)13-16-8-18(21(23,24)25)10-19(9-16)22(26,27)28/h2-5,8-10,14,33H,6-7,11-13H2,1H3,(H,29,32)/t14-/m0/s1
InChIKeyNDFUKVXJILPQFK-AWEZNQCLSA-N
MW475.43 g/mol
LogP4.55
Rot. Bonds5

About 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 118374041) has the molecular formula C22H23F6N3O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID118374041
Molecular FormulaC22H23F6N3O2
Molecular Weight475.43 g/mol
Exact Mass475.17
IUPAC Name4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@H]1CN(Cc2ccc(C(=O)NO)cc2)CCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3O2/c1-14-11-30(12-15-2-4-17(5-3-15)20(32)29-33)6-7-31(14)13-16-8-18(21(23,24)25)10-19(9-16)22(26,27)28/h2-5,8-10,14,33H,6-7,11-13H2,1H3,(H,29,32)/t14-/m0/s1
InChIKeyNDFUKVXJILPQFK-AWEZNQCLSA-N
XLogP4.55
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[[(2R)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]methyl]benzamide
CID 135269671
4-[[4-(2,2-dimethylpropanoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269624
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367172
4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269716
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
4-[[3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269852
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide (CID 118374041) is 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide is C[C@H]1CN(Cc2ccc(C(=O)NO)cc2)CCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is NDFUKVXJILPQFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F6N3O2/c1-14-11-30(12-15-2-4-17(5-3-15)20(32)29-33)6-7-31(14)13-16-8-18(21(23,24)25)10-19(9-16)22(26,27)28/h2-5,8-10,14,33H,6-7,11-13H2,1H3,(H,29,32)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide?
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 475.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 118374041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).