N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

C16H21F3N2O3 — CID 111490713

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(O)CC(C)(C)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-10(22)8-15(2,3)9-20-13(23)14(24)21-12-6-4-5-11(7-12)16(17,18)19/h4-7,10,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyVRBWPNOXVNNQDY-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.56
Rot. Bonds5

About N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide

N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 111490713) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID111490713
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(O)CC(C)(C)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-10(22)8-15(2,3)9-20-13(23)14(24)21-12-6-4-5-11(7-12)16(17,18)19/h4-7,10,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyVRBWPNOXVNNQDY-UHFFFAOYSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121112072
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111479963
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N'-(3,4-dimethylphenyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxamide
CID 111490702
N'-(2,6-difluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxamide
CID 111490747
N-(2-hydroxy-3-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90534599
N-(4-hydroxy-2,2-dimethylpentyl)-N'-(4-propan-2-ylphenyl)oxamide
CID 111490720
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001
N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 172894057

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 111490713) is N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is CC(O)CC(C)(C)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is VRBWPNOXVNNQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10(22)8-15(2,3)9-20-13(23)14(24)21-12-6-4-5-11(7-12)16(17,18)19/h4-7,10,22H,8-9H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 346.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 111490713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).