N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide

C20H22F3N3O3 — CID 45256999

IUPACN-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
SMILESNc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)29-17-11-7-6-10-16(17)26-19(28)13-3-1-2-12-18(27)25-15-9-5-4-8-14(15)24/h4-11H,1-3,12-13,24H2,(H,25,27)(H,26,28)
InChIKeySGRWIFGAXZDXOB-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.70
Rot. Bonds9

About N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide

N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide (PubChem CID 45256999) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
PubChem CID45256999
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
SMILESNc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)29-17-11-7-6-10-16(17)26-19(28)13-3-1-2-12-18(27)25-15-9-5-4-8-14(15)24/h4-11H,1-3,12-13,24H2,(H,25,27)(H,26,28)
InChIKeySGRWIFGAXZDXOB-UHFFFAOYSA-N
XLogP4.70
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
3-bromo-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 112683678
N-(2-aminophenyl)octadecanamide
CID 68839220
2-(2-aminoethoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 79463675
3-(ethylamino)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 62832471
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-4-(3,3,3-trifluoropropoxy)butanamide
CID 82955375
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-(2-aminophenyl)-8-[2-(2-methoxyethoxy)phenyl]-8-oxooctanamide
CID 149460291
7-amino-N-(2-methoxyphenyl)heptanamide;hydrochloride
CID 119670519
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 16572198

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide?
The IUPAC name of N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide (CID 45256999) is N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide.
What is the SMILES notation for N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide?
The canonical SMILES for N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide?
The InChIKey is SGRWIFGAXZDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)29-17-11-7-6-10-16(17)26-19(28)13-3-1-2-12-18(27)25-15-9-5-4-8-14(15)24/h4-11H,1-3,12-13,24H2,(H,25,27)(H,26,28).
What are the key properties of N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide?
N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide has a molecular weight of 409.41 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide is sourced from PubChem (CID 45256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).