tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate

C22H26FN3O4 — CID 56500216

IUPACtert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)30-21(28)25-16-6-4-15(5-7-16)20(27)24-17-8-9-19(18(23)14-17)26-10-12-29-13-11-26/h4-9,14H,10-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyWCTMIMIIMOVCSF-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate (PubChem CID 56500216) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
PubChem CID56500216
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)30-21(28)25-16-6-4-15(5-7-16)20(27)24-17-8-9-19(18(23)14-17)26-10-12-29-13-11-26/h4-9,14H,10-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyWCTMIMIIMOVCSF-UHFFFAOYSA-N
XLogP4.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.26
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

4-bromo-N-(3-fluoro-4-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 56500087
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
tert-butyl N-[3-methyl-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]phenyl]carbamate
CID 59822359
tert-butyl N-[4-[(2-methyl-2-morpholin-4-ylpropyl)carbamoyl]phenyl]carbamate
CID 17476807
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 58866916
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate (CID 56500216) is tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate?
The InChIKey is WCTMIMIIMOVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-22(2,3)30-21(28)25-16-6-4-15(5-7-16)20(27)24-17-8-9-19(18(23)14-17)26-10-12-29-13-11-26/h4-9,14H,10-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 415.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-fluoro-4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 56500216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).