(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H19F4N5O — CID 133319211

IUPAC(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)cc1F
InChIInChI=1S/C22H19F4N5O/c1-14-2-3-16(12-17(14)23)21(32)31-10-8-30(9-11-31)19-13-18(22(24,25)26)28-20(29-19)15-4-6-27-7-5-15/h2-7,12-13H,8-11H2,1H3
InChIKeyINFXVHHXWYJARP-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.97
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 133319211) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID133319211
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)cc1F
InChIInChI=1S/C22H19F4N5O/c1-14-2-3-16(12-17(14)23)21(32)31-10-8-30(9-11-31)19-13-18(22(24,25)26)28-20(29-19)15-4-6-27-7-5-15/h2-7,12-13H,8-11H2,1H3
InChIKeyINFXVHHXWYJARP-UHFFFAOYSA-N
XLogP3.97
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133329963
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133458800
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133319218
(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371548
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 53202612
[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 166225701
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637
(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 78857592
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 133319211) is (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is INFXVHHXWYJARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-14-2-3-16(12-17(14)23)21(32)31-10-8-30(9-11-31)19-13-18(22(24,25)26)28-20(29-19)15-4-6-27-7-5-15/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 445.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 133319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).