[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H26F4N4O — CID 4277761

IUPAC[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C26H26F4N4O/c1-17-23(16-19-5-3-6-22(27)15-19)24(32-18(2)31-17)33-11-4-12-34(14-13-33)25(35)20-7-9-21(10-8-20)26(28,29)30/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyVGLDAJOIFWDXIV-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.19
Rot. Bonds4

About [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 4277761) has the molecular formula C26H26F4N4O and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID4277761
Molecular FormulaC26H26F4N4O
Molecular Weight486.51 g/mol
Exact Mass486.20
IUPAC Name[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C26H26F4N4O/c1-17-23(16-19-5-3-6-22(27)15-19)24(32-18(2)31-17)33-11-4-12-34(14-13-33)25(35)20-7-9-21(10-8-20)26(28,29)30/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyVGLDAJOIFWDXIV-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4051336
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 4277761) is [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is VGLDAJOIFWDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O/c1-17-23(16-19-5-3-6-22(27)15-19)24(32-18(2)31-17)33-11-4-12-34(14-13-33)25(35)20-7-9-21(10-8-20)26(28,29)30/h3,5-10,15H,4,11-14,16H2,1-2H3.
What are the key properties of [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 486.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4277761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).