2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid

C18H18F3N3O2 — CID 56885472

IUPAC2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid
SMILESCc1nc(C(F)(F)F)nc(N2CCC(c3ccccc3C(=O)O)C2)c1C
InChIInChI=1S/C18H18F3N3O2/c1-10-11(2)22-17(18(19,20)21)23-15(10)24-8-7-12(9-24)13-5-3-4-6-14(13)16(25)26/h3-6,12H,7-9H2,1-2H3,(H,25,26)
InChIKeyLBQWXSOJKDVYIZ-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.80
Rot. Bonds3

About 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid

2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56885472) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid
PubChem CID56885472
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid
SMILESCc1nc(C(F)(F)F)nc(N2CCC(c3ccccc3C(=O)O)C2)c1C
InChIInChI=1S/C18H18F3N3O2/c1-10-11(2)22-17(18(19,20)21)23-15(10)24-8-7-12(9-24)13-5-3-4-6-14(13)16(25)26/h3-6,12H,7-9H2,1-2H3,(H,25,26)
InChIKeyLBQWXSOJKDVYIZ-UHFFFAOYSA-N
XLogP3.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid (CID 56885472) is 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid is Cc1nc(C(F)(F)F)nc(N2CCC(c3ccccc3C(=O)O)C2)c1C.
What is the InChIKey of 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is LBQWXSOJKDVYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-10-11(2)22-17(18(19,20)21)23-15(10)24-8-7-12(9-24)13-5-3-4-6-14(13)16(25)26/h3-6,12H,7-9H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid?
2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 365.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56885472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).