2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide

C26H19F9N2O2 — CID 170288135

IUPAC2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
SMILESCc1cc(NC(=O)C(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F9N2O2/c1-14-7-16(24(27,28)29)11-19(8-14)36-22(38)21(9-15-5-3-2-4-6-15)23(39)37-20-12-17(25(30,31)32)10-18(13-20)26(33,34)35/h2-8,10-13,21H,9H2,1H3,(H,36,38)(H,37,39)
InChIKeyHLTQAXMPIFRZSY-UHFFFAOYSA-N
MW562.43 g/mol
LogP7.49
Rot. Bonds6

About 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide

2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide (PubChem CID 170288135) has the molecular formula C26H19F9N2O2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
PubChem CID170288135
Molecular FormulaC26H19F9N2O2
Molecular Weight562.43 g/mol
Exact Mass562.13
IUPAC Name2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
SMILESCc1cc(NC(=O)C(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F9N2O2/c1-14-7-16(24(27,28)29)11-19(8-14)36-22(38)21(9-15-5-3-2-4-6-15)23(39)37-20-12-17(25(30,31)32)10-18(13-20)26(33,34)35/h2-8,10-13,21H,9H2,1H3,(H,36,38)(H,37,39)
InChIKeyHLTQAXMPIFRZSY-UHFFFAOYSA-N
XLogP7.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 94860847
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
3-phenyl-N-[4-(trifluoromethyl)phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870653
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862945
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(2-phenylpropan-2-yl)oxamide
CID 100722444

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide (CID 170288135) is 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide is Cc1cc(NC(=O)C(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is HLTQAXMPIFRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F9N2O2/c1-14-7-16(24(27,28)29)11-19(8-14)36-22(38)21(9-15-5-3-2-4-6-15)23(39)37-20-12-17(25(30,31)32)10-18(13-20)26(33,34)35/h2-8,10-13,21H,9H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide?
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 562.43 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 170288135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).