(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one

C14H16F4N4O — CID 175337910

IUPAC(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one
SMILESNC/C(=C\F)C(=O)c1cnc(N2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C14H16F4N4O/c15-5-9(6-19)12(23)10-7-20-13(21-8-10)22-3-1-11(2-4-22)14(16,17)18/h5,7-8,11H,1-4,6,19H2/b9-5+
InChIKeyQYLXOFJOFFQWIQ-WEVVVXLNSA-N
MW332.30 g/mol
LogP2.25
Rot. Bonds4

About (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one

(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one (PubChem CID 175337910) has the molecular formula C14H16F4N4O and a molecular weight of 332.30 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one
PubChem CID175337910
Molecular FormulaC14H16F4N4O
Molecular Weight332.30 g/mol
Exact Mass332.13
IUPAC Name(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one
SMILESNC/C(=C\F)C(=O)c1cnc(N2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C14H16F4N4O/c15-5-9(6-19)12(23)10-7-20-13(21-8-10)22-3-1-11(2-4-22)14(16,17)18/h5,7-8,11H,1-4,6,19H2/b9-5+
InChIKeyQYLXOFJOFFQWIQ-WEVVVXLNSA-N
XLogP2.25
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 53415565
2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
CID 160835366
3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde
CID 175981182
5-amino-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 114271967
CID 123785451
CID 123785451
1-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135356590
2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 113387655
2-amino-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119280540
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 66462579
2-(aminomethyl)-3-fluoro-1-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]prop-2-en-1-ol;hydrochloride
CID 175180841

Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one (CID 175337910) is (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one is NC/C(=C\F)C(=O)c1cnc(N2CCC(C(F)(F)F)CC2)nc1.
What is the InChIKey of (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one?
The InChIKey is QYLXOFJOFFQWIQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H16F4N4O/c15-5-9(6-19)12(23)10-7-20-13(21-8-10)22-3-1-11(2-4-22)14(16,17)18/h5,7-8,11H,1-4,6,19H2/b9-5+.
What are the key properties of (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one?
(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one has a molecular weight of 332.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 175337910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).