(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide

C17H19F3N2O3 — CID 100849386

IUPAC(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c1-11-6-7-13(16(21)24)10-22(11)15(23)9-8-12-4-2-3-5-14(12)25-17(18,19)20/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,21,24)/b9-8-/t11-,13-/m1/s1
InChIKeyKEGJUXFBRJGYMC-UADLCFMOSA-N
MW356.34 g/mol
LogP2.71
Rot. Bonds4

About (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide

(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 100849386) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
PubChem CID100849386
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c1-11-6-7-13(16(21)24)10-22(11)15(23)9-8-12-4-2-3-5-14(12)25-17(18,19)20/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,21,24)/b9-8-/t11-,13-/m1/s1
InChIKeyKEGJUXFBRJGYMC-UADLCFMOSA-N
XLogP2.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide (CID 100849386) is (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C\c1ccccc1OC(F)(F)F.
What is the InChIKey of (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is KEGJUXFBRJGYMC-UADLCFMOSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-11-6-7-13(16(21)24)10-22(11)15(23)9-8-12-4-2-3-5-14(12)25-17(18,19)20/h2-5,8-9,11,13H,6-7,10H2,1H3,(H2,21,24)/b9-8-/t11-,13-/m1/s1.
What are the key properties of (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide?
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 100849386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).