[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate

C17H15F3N2O4 — CID 90954419

IUPAC[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate
SMILESCN(O)C(=O)c1ccc(COC(=O)NCc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H15F3N2O4/c1-22(25)16(23)11-4-2-10(3-5-11)9-26-17(24)21-8-13-14(19)6-12(18)7-15(13)20/h2-7,25H,8-9H2,1H3,(H,21,24)
InChIKeyNATHVGFCAFLBON-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.99
Rot. Bonds5

About [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate

[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate (PubChem CID 90954419) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate
PubChem CID90954419
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate
SMILESCN(O)C(=O)c1ccc(COC(=O)NCc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C17H15F3N2O4/c1-22(25)16(23)11-4-2-10(3-5-11)9-26-17(24)21-8-13-14(19)6-12(18)7-15(13)20/h2-7,25H,8-9H2,1H3,(H,21,24)
InChIKeyNATHVGFCAFLBON-UHFFFAOYSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.99
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

(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
N-[(2,4,6-trifluorophenyl)methyl]acetamide
CID 110477322
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(3,5-difluorophenyl)methyl N-(2-oxopropyl)carbamate
CID 154453225
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 142502722
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3,5-difluorobenzamide
CID 134039163
(4-fluorophenyl)methyl N-aminocarbamate
CID 131187793
(4-fluorophenyl)methyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]phenyl]phenyl]methyl]carbamate
CID 22978511
2,2,3-trimethyl-N-[(2,4,6-trifluorophenyl)methyl]butanamide
CID 174866073
(4-chlorophenyl)methyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 23366848
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate?
The IUPAC name of [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate (CID 90954419) is [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate is CN(O)C(=O)c1ccc(COC(=O)NCc2c(F)cc(F)cc2F)cc1.
What is the InChIKey of [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate?
The InChIKey is NATHVGFCAFLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-22(25)16(23)11-4-2-10(3-5-11)9-26-17(24)21-8-13-14(19)6-12(18)7-15(13)20/h2-7,25H,8-9H2,1H3,(H,21,24).
What are the key properties of [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate?
[4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate has a molecular weight of 368.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(methyl)carbamoyl]phenyl]methyl N-[(2,4,6-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 90954419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).