N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide

C27H23F6N3O4 — CID 86280925

IUPACN-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C27H23F6N3O4/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)18-5-7-23(8-6-18)36(25(38)35-9-11-40-12-10-35)16-17-1-3-19(4-2-17)24(37)34-39/h1-8,13-15,39H,9-12,16H2,(H,34,37)
InChIKeyQTHFBKDJECTSAL-UHFFFAOYSA-N
MW567.49 g/mol
LogP5.97
Rot. Bonds5

About N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide

N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide (PubChem CID 86280925) has the molecular formula C27H23F6N3O4 and a molecular weight of 567.49 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
PubChem CID86280925
Molecular FormulaC27H23F6N3O4
Molecular Weight567.49 g/mol
Exact Mass567.16
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C27H23F6N3O4/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)18-5-7-23(8-6-18)36(25(38)35-9-11-40-12-10-35)16-17-1-3-19(4-2-17)24(37)34-39/h1-8,13-15,39H,9-12,16H2,(H,34,37)
InChIKeyQTHFBKDJECTSAL-UHFFFAOYSA-N
XLogP5.97
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 55.97
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

(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 170096907
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
CID 147811359
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
3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 138634163
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
N-[[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 144741604
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[4-(nitrosocarbamoyl)phenyl]methyl]-N-(4-quinolin-7-ylphenyl)morpholine-4-carboxamide
CID 170095336
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-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide (CID 86280925) is N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide is O=C(NO)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is QTHFBKDJECTSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O4/c28-26(29,30)21-13-20(14-22(15-21)27(31,32)33)18-5-7-23(8-6-18)36(25(38)35-9-11-40-12-10-35)16-17-1-3-19(4-2-17)24(37)34-39/h1-8,13-15,39H,9-12,16H2,(H,34,37).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 567.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 86280925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).