N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide

C27H29FN4O3 — CID 170095629

IUPACN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)N(Cc3ccc(C(=O)NO)cc3)c3ccc(C)cc3F)CC2)cc1
InChIInChI=1S/C27H29FN4O3/c1-19-3-10-23(11-4-19)30-13-15-31(16-14-30)27(34)32(25-12-5-20(2)17-24(25)28)18-21-6-8-22(9-7-21)26(33)29-35/h3-12,17,35H,13-16,18H2,1-2H3,(H,29,33)
InChIKeyIOEFQIAPCZLHFD-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.51
Rot. Bonds5

About N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide

N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 170095629) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID170095629
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC NameN-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)N(Cc3ccc(C(=O)NO)cc3)c3ccc(C)cc3F)CC2)cc1
InChIInChI=1S/C27H29FN4O3/c1-19-3-10-23(11-4-19)30-13-15-31(16-14-30)27(34)32(25-12-5-20(2)17-24(25)28)18-21-6-8-22(9-7-21)26(33)29-35/h3-12,17,35H,13-16,18H2,1-2H3,(H,29,33)
InChIKeyIOEFQIAPCZLHFD-UHFFFAOYSA-N
XLogP4.51
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[2,4-difluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784678
N-(2-fluoro-4-methylphenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 161007289
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
CID 134584599
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
4-(4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167638373
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 113161797
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
4-ethyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-(6-iodo-2-pyridinyl)piperazine-1-carboxamide
CID 170097038

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide (CID 170095629) is N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)N(Cc3ccc(C(=O)NO)cc3)c3ccc(C)cc3F)CC2)cc1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is IOEFQIAPCZLHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-19-3-10-23(11-4-19)30-13-15-31(16-14-30)27(34)32(25-12-5-20(2)17-24(25)28)18-21-6-8-22(9-7-21)26(33)29-35/h3-12,17,35H,13-16,18H2,1-2H3,(H,29,33).
What are the key properties of N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide?
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 170095629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).