4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C25H29F4N3O2 — CID 175526182

IUPAC4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)C(CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C25H29F4N3O2/c1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29/h3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33)
InChIKeyLXWRVQSKMUJTKC-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.03
Rot. Bonds10

About 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 175526182) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID175526182
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)C(CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C25H29F4N3O2/c1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29/h3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33)
InChIKeyLXWRVQSKMUJTKC-UHFFFAOYSA-N
XLogP4.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 175526182) is 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)C(CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is LXWRVQSKMUJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O2/c1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29/h3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33).
What are the key properties of 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 479.52 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 175526182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).