3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide

C12H16F3N3O2S — CID 111455777

IUPAC3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCCC(CO)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-7-21-10(17-9)4-16-11(20)18-3-1-2-8(5-18)6-19/h7-8,19H,1-6H2,(H,16,20)
InChIKeyIXWYUQNDYFBRKQ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.08
Rot. Bonds3

About 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide

3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide (PubChem CID 111455777) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide
PubChem CID111455777
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCCC(CO)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-7-21-10(17-9)4-16-11(20)18-3-1-2-8(5-18)6-19/h7-8,19H,1-6H2,(H,16,20)
InChIKeyIXWYUQNDYFBRKQ-UHFFFAOYSA-N
XLogP2.08
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide (CID 111455777) is 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide is O=C(NCc1nc(C(F)(F)F)cs1)N1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide?
The InChIKey is IXWYUQNDYFBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-7-21-10(17-9)4-16-11(20)18-3-1-2-8(5-18)6-19/h7-8,19H,1-6H2,(H,16,20).
What are the key properties of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide?
3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 111455777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).