5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid

C18H18F3N5O3 — CID 68725893

IUPAC5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCC1CCN(c2nccc(C(F)(F)F)n2)CC1)c1ccc(C(=O)O)nc1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)14-3-6-22-17(25-14)26-7-4-11(5-8-26)9-24-15(27)12-1-2-13(16(28)29)23-10-12/h1-3,6,10-11H,4-5,7-9H2,(H,24,27)(H,28,29)
InChIKeyALFVWNPAGAOLCT-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.23
Rot. Bonds5

About 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid

5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 68725893) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID68725893
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCC1CCN(c2nccc(C(F)(F)F)n2)CC1)c1ccc(C(=O)O)nc1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)14-3-6-22-17(25-14)26-7-4-11(5-8-26)9-24-15(27)12-1-2-13(16(28)29)23-10-12/h1-3,6,10-11H,4-5,7-9H2,(H,24,27)(H,28,29)
InChIKeyALFVWNPAGAOLCT-UHFFFAOYSA-N
XLogP2.23
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (CID 68725893) is 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCC1CCN(c2nccc(C(F)(F)F)n2)CC1)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is ALFVWNPAGAOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)14-3-6-22-17(25-14)26-7-4-11(5-8-26)9-24-15(27)12-1-2-13(16(28)29)23-10-12/h1-3,6,10-11H,4-5,7-9H2,(H,24,27)(H,28,29).
What are the key properties of 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 409.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68725893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).