N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide

C15H20F3N3O — CID 145278977

IUPACN-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(C2=CCC(N)C=C2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O/c1-2-14(22)20-11-5-7-21(8-6-11)13-4-3-10(19)9-12(13)15(16,17)18/h2,4,9-11H,1,3,5-8,19H2,(H,20,22)
InChIKeyKCFDYJHPPGAINO-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.86
Rot. Bonds3

About N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide

N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide (PubChem CID 145278977) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide
PubChem CID145278977
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC NameN-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(C2=CCC(N)C=C2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O/c1-2-14(22)20-11-5-7-21(8-6-11)13-4-3-10(19)9-12(13)15(16,17)18/h2,4,9-11H,1,3,5-8,19H2,(H,20,22)
InChIKeyKCFDYJHPPGAINO-UHFFFAOYSA-N
XLogP1.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide (CID 145278977) is N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(C2=CCC(N)C=C2C(F)(F)F)CC1.
What is the InChIKey of N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide?
The InChIKey is KCFDYJHPPGAINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-2-14(22)20-11-5-7-21(8-6-11)13-4-3-10(19)9-12(13)15(16,17)18/h2,4,9-11H,1,3,5-8,19H2,(H,20,22).
What are the key properties of N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide?
N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide has a molecular weight of 315.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-amino-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 145278977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).