[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C18H19F3N4O2 — CID 72852959

IUPAC[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(CO)cc3)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-12-10-15(18(19,20)21)23-17(22-12)25-8-6-24(7-9-25)16(27)14-4-2-13(11-26)3-5-14/h2-5,10,26H,6-9,11H2,1H3
InChIKeyXBJYBYDSUVNDLQ-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.26
Rot. Bonds3

About [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 72852959) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID72852959
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(CO)cc3)CC2)n1
InChIInChI=1S/C18H19F3N4O2/c1-12-10-15(18(19,20)21)23-17(22-12)25-8-6-24(7-9-25)16(27)14-4-2-13(11-26)3-5-14/h2-5,10,26H,6-9,11H2,1H3
InChIKeyXBJYBYDSUVNDLQ-UHFFFAOYSA-N
XLogP2.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylpyrazol-3-yl)-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 131943333
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 70760220
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 27477571
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122333070
(3,4-difluorophenyl)-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 78857592
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 44824534
1-[4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122332892
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 121031818

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 72852959) is [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc(CO)cc3)CC2)n1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is XBJYBYDSUVNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-12-10-15(18(19,20)21)23-17(22-12)25-8-6-24(7-9-25)16(27)14-4-2-13(11-26)3-5-14/h2-5,10,26H,6-9,11H2,1H3.
What are the key properties of [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 380.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 72852959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).