(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide

C17H16F6N2O3 — CID 124638694

IUPAC(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide
SMILESCNC(=O)[C@H]1C=C(OCC(F)(F)F)C=C[C@@]1(OCC(F)(F)F)c1ccccn1
InChIInChI=1S/C17H16F6N2O3/c1-24-14(26)12-8-11(27-9-16(18,19)20)5-6-15(12,28-10-17(21,22)23)13-4-2-3-7-25-13/h2-8,12H,9-10H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyQEGRFZCVNSBUPF-DOMZBBRYSA-N
MW410.31 g/mol
LogP3.25
Rot. Bonds6

About (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide

(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 124638694) has the molecular formula C17H16F6N2O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide
PubChem CID124638694
Molecular FormulaC17H16F6N2O3
Molecular Weight410.31 g/mol
Exact Mass410.11
IUPAC Name(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide
SMILESCNC(=O)[C@H]1C=C(OCC(F)(F)F)C=C[C@@]1(OCC(F)(F)F)c1ccccn1
InChIInChI=1S/C17H16F6N2O3/c1-24-14(26)12-8-11(27-9-16(18,19)20)5-6-15(12,28-10-17(21,22)23)13-4-2-3-7-25-13/h2-8,12H,9-10H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyQEGRFZCVNSBUPF-DOMZBBRYSA-N
XLogP3.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide (CID 124638694) is (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide is CNC(=O)[C@H]1C=C(OCC(F)(F)F)C=C[C@@]1(OCC(F)(F)F)c1ccccn1.
What is the InChIKey of (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is QEGRFZCVNSBUPF-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H16F6N2O3/c1-24-14(26)12-8-11(27-9-16(18,19)20)5-6-15(12,28-10-17(21,22)23)13-4-2-3-7-25-13/h2-8,12H,9-10H2,1H3,(H,24,26)/t12-,15+/m1/s1.
What are the key properties of (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide?
(1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-methyl-6-pyridin-2-yl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 124638694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).