2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid

C20H19F4N3O2 — CID 122181984

IUPAC2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H19F4N3O2/c1-10-5-16(18(28)29)26-19(25-10)27-8-12-6-11(7-13(12)9-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-5,11-13H,6-9H2,1H3,(H,28,29)/t11?,12-,13+
InChIKeyGXMIZLNOUJHGFA-YHWZYXNKSA-N
MW409.38 g/mol
LogP4.27
Rot. Bonds3

About 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 122181984) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID122181984
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H19F4N3O2/c1-10-5-16(18(28)29)26-19(25-10)27-8-12-6-11(7-13(12)9-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-5,11-13H,6-9H2,1H3,(H,28,29)/t11?,12-,13+
InChIKeyGXMIZLNOUJHGFA-YHWZYXNKSA-N
XLogP4.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid (CID 122181984) is 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cccc(F)c4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is GXMIZLNOUJHGFA-YHWZYXNKSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-10-5-16(18(28)29)26-19(25-10)27-8-12-6-11(7-13(12)9-27)14-3-2-4-15(21)17(14)20(22,23)24/h2-5,11-13H,6-9H2,1H3,(H,28,29)/t11?,12-,13+.
What are the key properties of 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 409.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 122181984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).