N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane

C22H29F3N2O4 — CID 159450635

IUPACN-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane
SMILESCC(C)(CNCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)NO.CCC
InChIInChI=1S/C19H21F3N2O4.C3H8/c1-18(2,17(25)24-26)12-23-11-13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-19(20,21)22;1-3-2/h3-10,23,26H,11-12H2,1-2H3,(H,24,25);3H2,1-2H3
InChIKeyLTICYJMZHHULRG-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.41
Rot. Bonds8

About N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane

N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane (PubChem CID 159450635) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane.

Molecular Properties

Compound NameN-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane
PubChem CID159450635
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC NameN-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane
SMILESCC(C)(CNCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)NO.CCC
InChIInChI=1S/C19H21F3N2O4.C3H8/c1-18(2,17(25)24-26)12-23-11-13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-19(20,21)22;1-3-2/h3-10,23,26H,11-12H2,1-2H3,(H,24,25);3H2,1-2H3
InChIKeyLTICYJMZHHULRG-UHFFFAOYSA-N
XLogP5.41
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethane;N-hydroxy-2,2-dimethyl-3-[methyl-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]amino]propanamide
CID 158550488
2,2-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 103698439
2-N,2-N,2-trimethyl-1-N-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,2-diamine
CID 28651878
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
2-amino-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61259411
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane?
The IUPAC name of N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane (CID 159450635) is N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane.
What is the SMILES notation for N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane?
The canonical SMILES for N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane is CC(C)(CNCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C(=O)NO.CCC.
What is the InChIKey of N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane?
The InChIKey is LTICYJMZHHULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4.C3H8/c1-18(2,17(25)24-26)12-23-11-13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-19(20,21)22;1-3-2/h3-10,23,26H,11-12H2,1-2H3,(H,24,25);3H2,1-2H3.
What are the key properties of N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane?
N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane has a molecular weight of 442.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,2-dimethyl-3-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methylamino]propanamide;propane is sourced from PubChem (CID 159450635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).