N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide

C31H28F3N3O4 — CID 25011804

IUPACN-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)Nc2cccnc2)c2ccccc2)cc1OC
InChIInChI=1S/C31H28F3N3O4/c1-40-26-15-14-25(19-27(26)41-2)37(18-16-21-10-12-23(13-11-21)31(32,33)34)30(39)28(22-7-4-3-5-8-22)29(38)36-24-9-6-17-35-20-24/h3-15,17,19-20,28H,16,18H2,1-2H3,(H,36,38)
InChIKeyHZQFZOQJTXRJBJ-UHFFFAOYSA-N
MW563.58 g/mol
LogP6.12
Rot. Bonds10

About N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 25011804) has the molecular formula C31H28F3N3O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
PubChem CID25011804
Molecular FormulaC31H28F3N3O4
Molecular Weight563.58 g/mol
Exact Mass563.20
IUPAC NameN-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILESCOc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)Nc2cccnc2)c2ccccc2)cc1OC
InChIInChI=1S/C31H28F3N3O4/c1-40-26-15-14-25(19-27(26)41-2)37(18-16-21-10-12-23(13-11-21)31(32,33)34)30(39)28(22-7-4-3-5-8-22)29(38)36-24-9-6-17-35-20-24/h3-15,17,19-20,28H,16,18H2,1-2H3,(H,36,38)
InChIKeyHZQFZOQJTXRJBJ-UHFFFAOYSA-N
XLogP6.12
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
CID 158942975
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
CID 70298408
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68728602
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
(2S)-N-(3,4-dimethoxyphenyl)-2-methoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(10,10,10-trifluorodecyl)phenyl]ethyl]aniline
CID 162143669
2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(3,4-dimethoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158682423
N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 158502253
2-amino-N-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183549
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
2-hydroxy-2-phenyl-N-quinolin-6-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 66637338
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
2-amino-N-(2-methoxy-3-pyridinyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58007568

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 25011804) is N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide is COc1ccc(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(C(=O)Nc2cccnc2)c2ccccc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide?
The InChIKey is HZQFZOQJTXRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4/c1-40-26-15-14-25(19-27(26)41-2)37(18-16-21-10-12-23(13-11-21)31(32,33)34)30(39)28(22-7-4-3-5-8-22)29(38)36-24-9-6-17-35-20-24/h3-15,17,19-20,28H,16,18H2,1-2H3,(H,36,38).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide?
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 563.58 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 25011804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).