methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate

C20H20F3N3O4 — CID 167841855

IUPACmethyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O4/c1-29-19(28)25-16-11-13(10-14(12-16)20(21,22)23)18(27)24-15-2-4-17(5-3-15)26-6-8-30-9-7-26/h2-5,10-12H,6-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyVGHUTZLKQPRZQH-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.97
Rot. Bonds4

About methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate

methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 167841855) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
PubChem CID167841855
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Namemethyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O4/c1-29-19(28)25-16-11-13(10-14(12-16)20(21,22)23)18(27)24-15-2-4-17(5-3-15)26-6-8-30-9-7-26/h2-5,10-12H,6-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyVGHUTZLKQPRZQH-UHFFFAOYSA-N
XLogP3.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-morpholin-4-ylpyridine-3-carboxamide
CID 167880419
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18416442
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
2-fluoro-N-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
CID 15955556
4-methoxy-N-(4-morpholin-4-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24621815
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
CID 56500216
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate (CID 167841855) is methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate is COC(=O)Nc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VGHUTZLKQPRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-29-19(28)25-16-11-13(10-14(12-16)20(21,22)23)18(27)24-15-2-4-17(5-3-15)26-6-8-30-9-7-26/h2-5,10-12H,6-9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate?
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 423.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 167841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).