5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide

C16H21F3N8O — CID 119708103

IUPAC5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2nccc(C(F)(F)F)n2)nnn1C1CCNCC1
InChIInChI=1S/C16H21F3N8O/c1-10-13(25-26-27(10)11-2-5-20-6-3-11)14(28)21-8-9-23-15-22-7-4-12(24-15)16(17,18)19/h4,7,11,20H,2-3,5-6,8-9H2,1H3,(H,21,28)(H,22,23,24)
InChIKeyHBWWPDZZBGSTRQ-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.16
Rot. Bonds6

About 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide

5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide (PubChem CID 119708103) has the molecular formula C16H21F3N8O and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide
PubChem CID119708103
Molecular FormulaC16H21F3N8O
Molecular Weight398.39 g/mol
Exact Mass398.18
IUPAC Name5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCNc2nccc(C(F)(F)F)n2)nnn1C1CCNCC1
InChIInChI=1S/C16H21F3N8O/c1-10-13(25-26-27(10)11-2-5-20-6-3-11)14(28)21-8-9-23-15-22-7-4-12(24-15)16(17,18)19/h4,7,11,20H,2-3,5-6,8-9H2,1H3,(H,21,28)(H,22,23,24)
InChIKeyHBWWPDZZBGSTRQ-UHFFFAOYSA-N
XLogP1.16
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide (CID 119708103) is 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide is Cc1c(C(=O)NCCNc2nccc(C(F)(F)F)n2)nnn1C1CCNCC1.
What is the InChIKey of 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide?
The InChIKey is HBWWPDZZBGSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N8O/c1-10-13(25-26-27(10)11-2-5-20-6-3-11)14(28)21-8-9-23-15-22-7-4-12(24-15)16(17,18)19/h4,7,11,20H,2-3,5-6,8-9H2,1H3,(H,21,28)(H,22,23,24).
What are the key properties of 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide?
5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-piperidin-4-yl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 119708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).