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

C20H20F3N3O3 — CID 118674745

IUPAC2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H20F3N3O3/c1-29-17-8-16(18(27)28)24-19(25-17)26-9-12-6-11(7-13(12)10-26)14-4-2-3-5-15(14)20(21,22)23/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,27,28)/t11?,12-,13+
InChIKeyBPXOORUEPPGPFJ-YHWZYXNKSA-N
MW407.39 g/mol
LogP3.83
Rot. Bonds4

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

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid (PubChem CID 118674745) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid
PubChem CID118674745
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H20F3N3O3/c1-29-17-8-16(18(27)28)24-19(25-17)26-9-12-6-11(7-13(12)10-26)14-4-2-3-5-15(14)20(21,22)23/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,27,28)/t11?,12-,13+
InChIKeyBPXOORUEPPGPFJ-YHWZYXNKSA-N
XLogP3.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid (CID 118674745) is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid is COc1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid?
The InChIKey is BPXOORUEPPGPFJ-YHWZYXNKSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-29-17-8-16(18(27)28)24-19(25-17)26-9-12-6-11(7-13(12)10-26)14-4-2-3-5-15(14)20(21,22)23/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,27,28)/t11?,12-,13+.
What are the key properties of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid?
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 118674745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).