N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H18F3N5OS — CID 177377645

IUPACN-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cncnc3C(F)(F)F)CC2)s1
InChIInChI=1S/C18H18F3N5OS/c1-12(27)25-17-23-9-15(28-17)10-26-6-4-13(5-7-26)2-3-14-8-22-11-24-16(14)18(19,20)21/h8-9,11,13H,4-7,10H2,1H3,(H,23,25,27)
InChIKeyJVMLYBDKIUIWME-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.17
Rot. Bonds3

About N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377645) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377645
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC NameN-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cncnc3C(F)(F)F)CC2)s1
InChIInChI=1S/C18H18F3N5OS/c1-12(27)25-17-23-9-15(28-17)10-26-6-4-13(5-7-26)2-3-14-8-22-11-24-16(14)18(19,20)21/h8-9,11,13H,4-7,10H2,1H3,(H,23,25,27)
InChIKeyJVMLYBDKIUIWME-UHFFFAOYSA-N
XLogP3.17
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377645) is N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cncnc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is JVMLYBDKIUIWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-12(27)25-17-23-9-15(28-17)10-26-6-4-13(5-7-26)2-3-14-8-22-11-24-16(14)18(19,20)21/h8-9,11,13H,4-7,10H2,1H3,(H,23,25,27).
What are the key properties of N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 409.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[4-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).