2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

C21H23F3N4O4 — CID 58257595

IUPAC2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccccc3C(F)(F)F)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H23F3N4O4/c1-12-19(31)18(20(32)25-11-17(29)30)27-16(26-12)10-13-6-8-28(9-7-13)15-5-3-2-4-14(15)21(22,23)24/h2-5,13,31H,6-11H2,1H3,(H,25,32)(H,29,30)
InChIKeyWFGNGUACJJLWGR-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.78
Rot. Bonds6

About 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257595) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257595
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccccc3C(F)(F)F)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H23F3N4O4/c1-12-19(31)18(20(32)25-11-17(29)30)27-16(26-12)10-13-6-8-28(9-7-13)15-5-3-2-4-14(15)21(22,23)24/h2-5,13,31H,6-11H2,1H3,(H,25,32)(H,29,30)
InChIKeyWFGNGUACJJLWGR-UHFFFAOYSA-N
XLogP2.78
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 58257595) is 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccccc3C(F)(F)F)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is WFGNGUACJJLWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-12-19(31)18(20(32)25-11-17(29)30)27-16(26-12)10-13-6-8-28(9-7-13)15-5-3-2-4-14(15)21(22,23)24/h2-5,13,31H,6-11H2,1H3,(H,25,32)(H,29,30).
What are the key properties of 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 452.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-6-methyl-2-[[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).