tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate

C20H22FN3O4 — CID 9161852

IUPACtert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O4/c1-20(2,3)28-19(27)22-16-6-4-5-14(12-16)18(26)24-23-17(25)11-13-7-9-15(21)10-8-13/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyCBGMRRCIJKHONQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate (PubChem CID 9161852) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
PubChem CID9161852
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Nametert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O4/c1-20(2,3)28-19(27)22-16-6-4-5-14(12-16)18(26)24-23-17(25)11-13-7-9-15(21)10-8-13/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyCBGMRRCIJKHONQ-UHFFFAOYSA-N
XLogP3.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 35187050
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
tert-butyl N-[3-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]carbamate
CID 9157247
N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31726265
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9379254
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate (CID 9161852) is tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NNC(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate?
The InChIKey is CBGMRRCIJKHONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-20(2,3)28-19(27)22-16-6-4-5-14(12-16)18(26)24-23-17(25)11-13-7-9-15(21)10-8-13/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate has a molecular weight of 387.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9161852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).