N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H26F8N4O3 — CID 140707312

IUPACN-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(C(F)(F)F)c2)CC(C)N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C25H26F8N4O3/c1-15-11-35(12-16(2)37(15)14-23(26,27)25(31,32)33)22(39)36(20-5-3-4-19(10-20)24(28,29)30)13-17-6-8-18(9-7-17)21(38)34-40/h3-10,15-16,40H,11-14H2,1-2H3,(H,34,38)
InChIKeyRQHBKRIUUIBFCT-UHFFFAOYSA-N
MW582.49 g/mol
LogP5.54
Rot. Bonds6

About N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 140707312) has the molecular formula C25H26F8N4O3 and a molecular weight of 582.49 g/mol. Its IUPAC name is N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID140707312
Molecular FormulaC25H26F8N4O3
Molecular Weight582.49 g/mol
Exact Mass582.19
IUPAC NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(C(F)(F)F)c2)CC(C)N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C25H26F8N4O3/c1-15-11-35(12-16(2)37(15)14-23(26,27)25(31,32)33)22(39)36(20-5-3-4-19(10-20)24(28,29)30)13-17-6-8-18(9-7-17)21(38)34-40/h3-10,15-16,40H,11-14H2,1-2H3,(H,34,38)
InChIKeyRQHBKRIUUIBFCT-UHFFFAOYSA-N
XLogP5.54
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 55.54
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 138634163
(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 170096907
4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
CID 172816339
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
N-hydroxy-4-[N-(2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)anilino]benzamide
CID 88757956
4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269716
N-hydroxy-4-[[pyridin-3-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 174310052
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
(3S,5R)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 118367246
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118374041

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 140707312) is N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC1CN(C(=O)N(Cc2ccc(C(=O)NO)cc2)c2cccc(C(F)(F)F)c2)CC(C)N1CC(F)(F)C(F)(F)F.
What is the InChIKey of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RQHBKRIUUIBFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8N4O3/c1-15-11-35(12-16(2)37(15)14-23(26,27)25(31,32)33)22(39)36(20-5-3-4-19(10-20)24(28,29)30)13-17-6-8-18(9-7-17)21(38)34-40/h3-10,15-16,40H,11-14H2,1-2H3,(H,34,38).
What are the key properties of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 582.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 140707312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).