4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate

C33H35F4N5O5 — CID 162172559

IUPAC4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate
SMILESCNC(=O)Cc1ccc(F)cc1.CNC(=O)Nc1ccc(F)cc1.CNC(=O)c1ccc(F)cc1.COC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C9H10FNO.C8H9FN2O.C8H8FNO2.C8H8FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7;1-10-8(12)11-7-4-2-6(9)3-5-7;1-12-8(11)10-7-4-2-6(9)3-5-7;1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,6H2,1H3,(H,11,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H,10,11);2-5H,1H3,(H,10,11)
InChIKeyZNZCBLANCUWKCP-UHFFFAOYSA-N
MW657.67 g/mol
LogP5.88
Rot. Bonds5

About 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate

4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate (PubChem CID 162172559) has the molecular formula C33H35F4N5O5 and a molecular weight of 657.67 g/mol. Its IUPAC name is 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate
PubChem CID162172559
Molecular FormulaC33H35F4N5O5
Molecular Weight657.67 g/mol
Exact Mass657.26
IUPAC Name4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate
SMILESCNC(=O)Cc1ccc(F)cc1.CNC(=O)Nc1ccc(F)cc1.CNC(=O)c1ccc(F)cc1.COC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C9H10FNO.C8H9FN2O.C8H8FNO2.C8H8FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7;1-10-8(12)11-7-4-2-6(9)3-5-7;1-12-8(11)10-7-4-2-6(9)3-5-7;1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,6H2,1H3,(H,11,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H,10,11);2-5H,1H3,(H,10,11)
InChIKeyZNZCBLANCUWKCP-UHFFFAOYSA-N
XLogP5.88
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
4-iodo-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 35364713
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
2-[4-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]-N-methylacetamide
CID 86923315
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl N-[(4-fluorophenyl)carbamoylamino]carbamate
CID 24535891
4-[[2-(4-butylphenyl)acetyl]amino]-N-methylbenzamide
CID 29442727
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
4-N-[[4-(methylcarbamoylamino)phenyl]methyl]-1-N-[[4-(2-oxobutyl)phenyl]methyl]benzene-1,4-dicarboxamide
CID 147434643
2-hydroxyethyl N-[4-(methylcarbamoyl)phenyl]carbamate
CID 79345758
N-[4-(methylcarbamoylamino)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 46518330
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate (CID 162172559) is 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate is CNC(=O)Cc1ccc(F)cc1.CNC(=O)Nc1ccc(F)cc1.CNC(=O)c1ccc(F)cc1.COC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate?
The InChIKey is ZNZCBLANCUWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO.C8H9FN2O.C8H8FNO2.C8H8FNO/c1-11-9(12)6-7-2-4-8(10)5-3-7;1-10-8(12)11-7-4-2-6(9)3-5-7;1-12-8(11)10-7-4-2-6(9)3-5-7;1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,6H2,1H3,(H,11,12);2-5H,1H3,(H2,10,11,12);2-5H,1H3,(H,10,11);2-5H,1H3,(H,10,11).
What are the key properties of 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate?
4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate has a molecular weight of 657.67 g/mol, XLogP of 5.88, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methylbenzamide;2-(4-fluorophenyl)-N-methylacetamide;1-(4-fluorophenyl)-3-methylurea;methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 162172559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).