N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide

C26H28F4N4O2 — CID 10346007

IUPACN-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
SMILESCCC(c1ncc(C(F)(F)F)c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F4N4O2/c1-4-22(33(15-14-32(2)3)24(35)19-10-12-20(27)13-11-19)23-31-16-21(26(28,29)30)25(36)34(23)17-18-8-6-5-7-9-18/h5-13,16,22H,4,14-15,17H2,1-3H3
InChIKeyVVXXWCHMLBSZEB-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.60
Rot. Bonds9

About N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide

N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide (PubChem CID 10346007) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
PubChem CID10346007
Molecular FormulaC26H28F4N4O2
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC NameN-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
SMILESCCC(c1ncc(C(F)(F)F)c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28F4N4O2/c1-4-22(33(15-14-32(2)3)24(35)19-10-12-20(27)13-11-19)23-31-16-21(26(28,29)30)25(36)34(23)17-18-8-6-5-7-9-18/h5-13,16,22H,4,14-15,17H2,1-3H3
InChIKeyVVXXWCHMLBSZEB-UHFFFAOYSA-N
XLogP4.60
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluorobenzamide
CID 10367699
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10074307
N-[1-(1-benzyl-5-methoxy-6-oxopyrimidin-2-yl)propyl]-4-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 10479025
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
N-[1-(3-benzyl-6-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 10368854
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
2-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-(4-fluorobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10217678
2-[1-(1-benzyl-6-oxo-5-phenylpyrimidin-2-yl)propyl-(4-bromobenzoyl)amino]-N,N-dimethylethanamine oxide
CID 10031312
N-[1-(3-benzyl-7-chloro-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl]-N-[2-(dimethylamino)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 10436721
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-fluoro-N-propylbenzamide
CID 42712056
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide
CID 54757932
N-(2-aminoethyl)-N-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl]-4-bromobenzamide
CID 10128383

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide (CID 10346007) is N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide is CCC(c1ncc(C(F)(F)F)c(=O)n1Cc1ccccc1)N(CCN(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
The InChIKey is VVXXWCHMLBSZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-4-22(33(15-14-32(2)3)24(35)19-10-12-20(27)13-11-19)23-31-16-21(26(28,29)30)25(36)34(23)17-18-8-6-5-7-9-18/h5-13,16,22H,4,14-15,17H2,1-3H3.
What are the key properties of N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide?
N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide has a molecular weight of 504.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-benzyl-6-oxo-5-(trifluoromethyl)pyrimidin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 10346007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).