2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid

C13H17F3N4O2 — CID 175375907

IUPAC2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
SMILESCN1CCC(Nc2ncc(CC(=O)O)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-20-4-2-9(3-5-20)18-12-17-7-8(6-10(21)22)11(19-12)13(14,15)16/h7,9H,2-6H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyDUOSCJIHAPRWLM-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.63
Rot. Bonds4

About 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid

2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid (PubChem CID 175375907) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
PubChem CID175375907
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid
SMILESCN1CCC(Nc2ncc(CC(=O)O)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-20-4-2-9(3-5-20)18-12-17-7-8(6-10(21)22)11(19-12)13(14,15)16/h7,9H,2-6H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyDUOSCJIHAPRWLM-UHFFFAOYSA-N
XLogP1.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid (CID 175375907) is 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid is CN1CCC(Nc2ncc(CC(=O)O)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
The InChIKey is DUOSCJIHAPRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-20-4-2-9(3-5-20)18-12-17-7-8(6-10(21)22)11(19-12)13(14,15)16/h7,9H,2-6H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid?
2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid has a molecular weight of 318.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 175375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).