1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C20H20F3N7O2 — CID 90600518

IUPAC1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)32-16-3-1-14(2-4-16)10-25-19(31)15-5-7-29(8-6-15)17-9-18(27-12-26-17)30-13-24-11-28-30/h1-4,9,11-13,15H,5-8,10H2,(H,25,31)
InChIKeyDZAGMIJGCUDTBX-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.49
Rot. Bonds6

About 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 90600518) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID90600518
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)32-16-3-1-14(2-4-16)10-25-19(31)15-5-7-29(8-6-15)17-9-18(27-12-26-17)30-13-24-11-28-30/h1-4,9,11-13,15H,5-8,10H2,(H,25,31)
InChIKeyDZAGMIJGCUDTBX-UHFFFAOYSA-N
XLogP2.49
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600328
N-(2-pyridin-4-ylethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600551
N-[(4-iodophenyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600709
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121168465
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 90601636
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600552
N-[2-(4-sulfamoylphenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600312
N-[(6-methoxy-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168571
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832
N-[(4-chlorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892464
N-benzyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892456

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 90600518) is 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is DZAGMIJGCUDTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-20(22,23)32-16-3-1-14(2-4-16)10-25-19(31)15-5-7-29(8-6-15)17-9-18(27-12-26-17)30-13-24-11-28-30/h1-4,9,11-13,15H,5-8,10H2,(H,25,31).
What are the key properties of 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 90600518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).