N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

C16H21F3N2O4 — CID 172894057

IUPACN-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOC(CCNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)OCC
InChIInChI=1S/C16H21F3N2O4/c1-3-24-13(25-4-2)8-9-20-14(22)15(23)21-12-7-5-6-11(10-12)16(17,18)19/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPJGYCZCUQNUJRX-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.55
Rot. Bonds8

About N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 172894057) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID172894057
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC NameN-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCCOC(CCNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)OCC
InChIInChI=1S/C16H21F3N2O4/c1-3-24-13(25-4-2)8-9-20-14(22)15(23)21-12-7-5-6-11(10-12)16(17,18)19/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPJGYCZCUQNUJRX-UHFFFAOYSA-N
XLogP2.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-diethoxypropyl)-N'-(3-methoxyphenyl)oxamide
CID 172894059
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001
N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 99981653
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501437
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
N-(2-hydroxy-2-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121112072
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 111490713
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 172894057) is N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is CCOC(CCNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)OCC.
What is the InChIKey of N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is PJGYCZCUQNUJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-3-24-13(25-4-2)8-9-20-14(22)15(23)21-12-7-5-6-11(10-12)16(17,18)19/h5-7,10,13H,3-4,8-9H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 362.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 172894057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).