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

C19H20F3N5O3 — CID 68743498

IUPAC3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCN(c3nccc(C(F)(F)F)n3)CC2)cnc1C(=O)O
InChIInChI=1S/C19H20F3N5O3/c1-11-8-13(10-24-15(11)17(29)30)16(28)25-9-12-3-6-27(7-4-12)18-23-5-2-14(26-18)19(20,21)22/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,25,28)(H,29,30)
InChIKeyMHRGQISLKAOLDJ-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.54
Rot. Bonds5

About 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid

3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 68743498) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID68743498
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCN(c3nccc(C(F)(F)F)n3)CC2)cnc1C(=O)O
InChIInChI=1S/C19H20F3N5O3/c1-11-8-13(10-24-15(11)17(29)30)16(28)25-9-12-3-6-27(7-4-12)18-23-5-2-14(26-18)19(20,21)22/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,25,28)(H,29,30)
InChIKeyMHRGQISLKAOLDJ-UHFFFAOYSA-N
XLogP2.54
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid (CID 68743498) is 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is Cc1cc(C(=O)NCC2CCN(c3nccc(C(F)(F)F)n3)CC2)cnc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is MHRGQISLKAOLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-11-8-13(10-24-15(11)17(29)30)16(28)25-9-12-3-6-27(7-4-12)18-23-5-2-14(26-18)19(20,21)22/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid?
3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68743498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).