5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde

C14H14F3N3OS — CID 171753205

IUPAC5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESC[C@H](c1cnc(C=O)c(C(F)(F)F)c1)N(C)Cc1cncs1
InChIInChI=1S/C14H14F3N3OS/c1-9(20(2)6-11-5-18-8-22-11)10-3-12(14(15,16)17)13(7-21)19-4-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyXWFSFEDPDUDGDU-SECBINFHSA-N
MW329.35 g/mol
LogP3.56
Rot. Bonds5

About 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde

5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 171753205) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID171753205
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESC[C@H](c1cnc(C=O)c(C(F)(F)F)c1)N(C)Cc1cncs1
InChIInChI=1S/C14H14F3N3OS/c1-9(20(2)6-11-5-18-8-22-11)10-3-12(14(15,16)17)13(7-21)19-4-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyXWFSFEDPDUDGDU-SECBINFHSA-N
XLogP3.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde (CID 171753205) is 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde is C[C@H](c1cnc(C=O)c(C(F)(F)F)c1)N(C)Cc1cncs1.
What is the InChIKey of 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is XWFSFEDPDUDGDU-SECBINFHSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-9(20(2)6-11-5-18-8-22-11)10-3-12(14(15,16)17)13(7-21)19-4-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde?
5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 329.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]-3-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 171753205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).