(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C17H18F3N5O — CID 166250479

IUPAC(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC1CN(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CCN1
InChIInChI=1S/C17H18F3N5O/c1-11-10-25(8-7-21-11)15(26)12-3-2-4-13(9-12)23-16-22-6-5-14(24-16)17(18,19)20/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyHDJGYALCIRAQAD-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.67
Rot. Bonds3

About (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 166250479) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID166250479
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC1CN(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CCN1
InChIInChI=1S/C17H18F3N5O/c1-11-10-25(8-7-21-11)15(26)12-3-2-4-13(9-12)23-16-22-6-5-14(24-16)17(18,19)20/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyHDJGYALCIRAQAD-UHFFFAOYSA-N
XLogP2.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpiperazin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 119576762
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 166302486
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 119579238
pyrrolidin-1-yl-[1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]methanone
CID 72703652
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
N-(3-methylphenyl)-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576776
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(3-ethylpiperazin-1-yl)-[3-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methanone
CID 119058466

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 166250479) is (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CC1CN(C(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CCN1.
What is the InChIKey of (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is HDJGYALCIRAQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-11-10-25(8-7-21-11)15(26)12-3-2-4-13(9-12)23-16-22-6-5-14(24-16)17(18,19)20/h2-6,9,11,21H,7-8,10H2,1H3,(H,22,23,24).
What are the key properties of (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
(3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 365.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 166250479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).