N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide

C14H12F3N3O3 — CID 87329270

IUPACN-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide
SMILESO=CN(OCc1ccccc1)c1nccc(C(O)C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)12(22)11-6-7-18-13(19-11)20(9-21)23-8-10-4-2-1-3-5-10/h1-7,9,12,22H,8H2
InChIKeyMVMBSJMOWXDNTL-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.17
Rot. Bonds6

About N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide

N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide (PubChem CID 87329270) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide.

Molecular Properties

Compound NameN-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide
PubChem CID87329270
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC NameN-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide
SMILESO=CN(OCc1ccccc1)c1nccc(C(O)C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)12(22)11-6-7-18-13(19-11)20(9-21)23-8-10-4-2-1-3-5-10/h1-7,9,12,22H,8H2
InChIKeyMVMBSJMOWXDNTL-UHFFFAOYSA-N
XLogP2.17
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate
CID 121479410
N-(4-ethylphenyl)-N-phenylmethoxyformamide
CID 174380658
N-methyl-N-phenylmethoxyformamide
CID 57089495
N-[1-cyclohexyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-phenylmethoxyformamide
CID 87739069
4-[formyl(phenylmethoxy)amino]-2-hydroxybutanoic acid
CID 21475226
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738
1,1,1-trifluoro-5-phenylmethoxypent-4-en-2-ol
CID 57246674
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
CID 10108142
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
(1S,5R)-3-[2,6-difluoro-4-[formyl(phenylmethoxy)amino]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 87998487

Frequently Asked Questions

What is the IUPAC name of N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide?
The IUPAC name of N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide (CID 87329270) is N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide.
What is the SMILES notation for N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide?
The canonical SMILES for N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide is O=CN(OCc1ccccc1)c1nccc(C(O)C(F)(F)F)n1.
What is the InChIKey of N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide?
The InChIKey is MVMBSJMOWXDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)12(22)11-6-7-18-13(19-11)20(9-21)23-8-10-4-2-1-3-5-10/h1-7,9,12,22H,8H2.
What are the key properties of N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide?
N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide has a molecular weight of 327.26 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide is sourced from PubChem (CID 87329270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).