3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C31H27F3N4O3 — CID 54839033

IUPAC3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(C(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1)c1ccccc1
InChIInChI=1S/C31H27F3N4O3/c1-2-38(27-15-4-3-5-16-27)30(41)22-10-7-12-24(18-22)35-20-28(39)36-25-13-6-9-21(17-25)29(40)37-26-14-8-11-23(19-26)31(32,33)34/h3-19,35H,2,20H2,1H3,(H,36,39)(H,37,40)
InChIKeyPMFAHLFMFSIUPX-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.68
Rot. Bonds9

About 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54839033) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54839033
Molecular FormulaC31H27F3N4O3
Molecular Weight560.58 g/mol
Exact Mass560.20
IUPAC Name3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(C(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1)c1ccccc1
InChIInChI=1S/C31H27F3N4O3/c1-2-38(27-15-4-3-5-16-27)30(41)22-10-7-12-24(18-22)35-20-28(39)36-25-13-6-9-21(17-25)29(40)37-26-14-8-11-23(19-26)31(32,33)34/h3-19,35H,2,20H2,1H3,(H,36,39)(H,37,40)
InChIKeyPMFAHLFMFSIUPX-UHFFFAOYSA-N
XLogP6.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-phenylbenzamide
CID 54838383
N-ethyl-3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]benzamide
CID 54839058
N-ethyl-N-phenyl-3-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833237
N-ethyl-3-[[2-(4-methylanilino)acetyl]amino]-N-phenylbenzamide
CID 54814231
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838617
3-[[2-[4-[acetyl(methyl)amino]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54811040
3-[[2-(diethylamino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54841572
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
N-tert-butyl-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833776
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834724
N-[4-(diethylamino)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 109009742

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54839033) is 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCN(C(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1)c1ccccc1.
What is the InChIKey of 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PMFAHLFMFSIUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c1-2-38(27-15-4-3-5-16-27)30(41)22-10-7-12-24(18-22)35-20-28(39)36-25-13-6-9-21(17-25)29(40)37-26-14-8-11-23(19-26)31(32,33)34/h3-19,35H,2,20H2,1H3,(H,36,39)(H,37,40).
What are the key properties of 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 560.58 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[ethyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).