2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C30H22F6N4O3 — CID 87767037

IUPAC2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)C(C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C30H22F6N4O3/c31-29(32,33)19-5-3-7-21(15-19)40(22-8-4-6-20(16-22)30(34,35)36)28(43)25(26(38)41)17-11-13-18(14-12-17)27(42)39-24-10-2-1-9-23(24)37/h1-16,25H,37H2,(H2,38,41)(H,39,42)
InChIKeyVDTJJSJDKXZUSF-UHFFFAOYSA-N
MW600.52 g/mol
LogP6.49
Rot. Bonds7

About 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 87767037) has the molecular formula C30H22F6N4O3 and a molecular weight of 600.52 g/mol. Its IUPAC name is 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID87767037
Molecular FormulaC30H22F6N4O3
Molecular Weight600.52 g/mol
Exact Mass600.16
IUPAC Name2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)C(C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C30H22F6N4O3/c31-29(32,33)19-5-3-7-21(15-19)40(22-8-4-6-20(16-22)30(34,35)36)28(43)25(26(38)41)17-11-13-18(14-12-17)27(42)39-24-10-2-1-9-23(24)37/h1-16,25H,37H2,(H2,38,41)(H,39,42)
InChIKeyVDTJJSJDKXZUSF-UHFFFAOYSA-N
XLogP6.49
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis(2-pyridin-4-ylethyl)propanediamide
CID 69287198
N-(2-aminophenyl)-4-[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]benzamide
CID 141267227
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-3-tert-butylbenzamide
CID 156733569
2-[(4-chlorobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90011775
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
N-(2-aminophenyl)-4-(3-methyl-2,4-dioxopentan-3-yl)benzamide
CID 59376462
N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
CID 2561322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 87767037) is 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is NC(=O)C(C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is VDTJJSJDKXZUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N4O3/c31-29(32,33)19-5-3-7-21(15-19)40(22-8-4-6-20(16-22)30(34,35)36)28(43)25(26(38)41)17-11-13-18(14-12-17)27(42)39-24-10-2-1-9-23(24)37/h1-16,25H,37H2,(H2,38,41)(H,39,42).
What are the key properties of 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 600.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 87767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).