(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide

C21H30F3N3O — CID 89131519

IUPAC(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide
SMILESC=C(CN(C(=O)[C@@H]1CCCNC1)C1CC1)C1C=CC=CC1N(C)CC(F)(F)F
InChIInChI=1S/C21H30F3N3O/c1-15(18-7-3-4-8-19(18)26(2)14-21(22,23)24)13-27(17-9-10-17)20(28)16-6-5-11-25-12-16/h3-4,7-8,16-19,25H,1,5-6,9-14H2,2H3/t16-,18?,19?/m1/s1
InChIKeyXDZXLJMYHMYGMS-IPJUCJBFSA-N
MW397.49 g/mol
LogP3.14
Rot. Bonds7

About (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide

(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide (PubChem CID 89131519) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide
PubChem CID89131519
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide
SMILESC=C(CN(C(=O)[C@@H]1CCCNC1)C1CC1)C1C=CC=CC1N(C)CC(F)(F)F
InChIInChI=1S/C21H30F3N3O/c1-15(18-7-3-4-8-19(18)26(2)14-21(22,23)24)13-27(17-9-10-17)20(28)16-6-5-11-25-12-16/h3-4,7-8,16-19,25H,1,5-6,9-14H2,2H3/t16-,18?,19?/m1/s1
InChIKeyXDZXLJMYHMYGMS-IPJUCJBFSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide (CID 89131519) is (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide is C=C(CN(C(=O)[C@@H]1CCCNC1)C1CC1)C1C=CC=CC1N(C)CC(F)(F)F.
What is the InChIKey of (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide?
The InChIKey is XDZXLJMYHMYGMS-IPJUCJBFSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-15(18-7-3-4-8-19(18)26(2)14-21(22,23)24)13-27(17-9-10-17)20(28)16-6-5-11-25-12-16/h3-4,7-8,16-19,25H,1,5-6,9-14H2,2H3/t16-,18?,19?/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide?
(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide is sourced from PubChem (CID 89131519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).