N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

C24H20F3N3O4 — CID 71685222

IUPACN-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(NC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F3N3O4/c1-14(16-7-10-20-21(11-16)34-13-33-20)28-23(32)30-19-9-8-17(12-18(19)24(25,26)27)29-22(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,29,31)(H2,28,30,32)
InChIKeyJJRMJXBESFVZMA-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.57
Rot. Bonds5

About N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71685222) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71685222
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC NameN-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(NC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F3N3O4/c1-14(16-7-10-20-21(11-16)34-13-33-20)28-23(32)30-19-9-8-17(12-18(19)24(25,26)27)29-22(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,29,31)(H2,28,30,32)
InChIKeyJJRMJXBESFVZMA-UHFFFAOYSA-N
XLogP5.57
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 97335706
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
(Z)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 56507494
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
trans-(1R,2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 124736631

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (CID 71685222) is N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is CC(NC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JJRMJXBESFVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-14(16-7-10-20-21(11-16)34-13-33-20)28-23(32)30-19-9-8-17(12-18(19)24(25,26)27)29-22(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,29,31)(H2,28,30,32).
What are the key properties of N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 471.44 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71685222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).