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

C19H18F3N3O2 — CID 118674778

IUPAC2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27/h1-4,7-8,11-13H,5-6,9-10H2,(H,26,27)/t11?,12-,13+
InChIKeyNPTWYAXQBBGXRV-YHWZYXNKSA-N
MW377.37 g/mol
LogP3.82
Rot. Bonds3

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

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 118674778) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 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]pyrimidine-5-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]pyrimidine-5-carboxylic acid
PubChem CID118674778
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27/h1-4,7-8,11-13H,5-6,9-10H2,(H,26,27)/t11?,12-,13+
InChIKeyNPTWYAXQBBGXRV-YHWZYXNKSA-N
XLogP3.82
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.82
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-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-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]pyrimidine-5-carboxylic acid (CID 118674778) is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-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]pyrimidine-5-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]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1.
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]pyrimidine-5-carboxylic acid?
The InChIKey is NPTWYAXQBBGXRV-YHWZYXNKSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27/h1-4,7-8,11-13H,5-6,9-10H2,(H,26,27)/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]pyrimidine-5-carboxylic acid?
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 3.82, 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-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118674778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).