(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C18H18F5N5O — CID 78857592

IUPAC(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C18H18F5N5O/c1-26(2)15-10-14(18(21,22)23)24-17(25-15)28-7-5-27(6-8-28)16(29)11-3-4-12(19)13(20)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDWJYXBQEFSXIQT-UHFFFAOYSA-N
MW415.37 g/mol
LogP2.80
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 78857592) has the molecular formula C18H18F5N5O and a molecular weight of 415.37 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID78857592
Molecular FormulaC18H18F5N5O
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C18H18F5N5O/c1-26(2)15-10-14(18(21,22)23)24-17(25-15)28-7-5-27(6-8-28)16(29)11-3-4-12(19)13(20)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDWJYXBQEFSXIQT-UHFFFAOYSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 78857592) is (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CN(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is DWJYXBQEFSXIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O/c1-26(2)15-10-14(18(21,22)23)24-17(25-15)28-7-5-27(6-8-28)16(29)11-3-4-12(19)13(20)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 415.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 78857592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).