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

C26H23F7N4O — CID 3384473

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H23F7N4O/c1-15-22(11-17-4-3-5-21(27)10-17)23(35-16(2)34-15)36-6-8-37(9-7-36)24(38)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h3-5,10,12-14H,6-9,11H2,1-2H3
InChIKeyUYORUCTYUVMYMQ-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.82
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 3384473) has the molecular formula C26H23F7N4O and a molecular weight of 540.48 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID3384473
Molecular FormulaC26H23F7N4O
Molecular Weight540.48 g/mol
Exact Mass540.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C26H23F7N4O/c1-15-22(11-17-4-3-5-21(27)10-17)23(35-16(2)34-15)36-6-8-37(9-7-36)24(38)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h3-5,10,12-14H,6-9,11H2,1-2H3
InChIKeyUYORUCTYUVMYMQ-UHFFFAOYSA-N
XLogP5.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42778524
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738
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-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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 3384473) is [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is UYORUCTYUVMYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7N4O/c1-15-22(11-17-4-3-5-21(27)10-17)23(35-16(2)34-15)36-6-8-37(9-7-36)24(38)18-12-19(25(28,29)30)14-20(13-18)26(31,32)33/h3-5,10,12-14H,6-9,11H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 540.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3384473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).