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

C20H17F6N3O2 — CID 118674806

IUPAC2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-2-1-3-13(14)10-5-11-8-29(9-12(11)6-10)18-27-15(17(30)31)7-16(28-18)20(24,25)26/h1-4,7,10-12H,5-6,8-9H2,(H,30,31)/t10?,11-,12+
InChIKeyIMUYWPKNDWWTQI-YOGCLGLASA-N
MW445.36 g/mol
LogP4.84
Rot. Bonds3

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

2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 118674806) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID118674806
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC Name2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-2-1-3-13(14)10-5-11-8-29(9-12(11)6-10)18-27-15(17(30)31)7-16(28-18)20(24,25)26/h1-4,7,10-12H,5-6,8-9H2,(H,30,31)/t10?,11-,12+
InChIKeyIMUYWPKNDWWTQI-YOGCLGLASA-N
XLogP4.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 118674806) is 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is IMUYWPKNDWWTQI-YOGCLGLASA-N. The full InChI is InChI=1S/C20H17F6N3O2/c21-19(22,23)14-4-2-1-3-13(14)10-5-11-8-29(9-12(11)6-10)18-27-15(17(30)31)7-16(28-18)20(24,25)26/h1-4,7,10-12H,5-6,8-9H2,(H,30,31)/t10?,11-,12+.
What are the key properties of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid?
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 445.36 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).