(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

C16H17F3N4O — CID 54672903

IUPAC(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESO[C@H]1[C@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2C[C@@H]1n1ccnc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-3-14(21-13)23-7-10-6-12(15(24)11(10)8-23)22-5-4-20-9-22/h1-5,9-12,15,24H,6-8H2/t10-,11+,12+,15+/m1/s1
InChIKeyXDMLRPVNPOJKOO-YXMPFFBPSA-N
MW338.33 g/mol
LogP2.36
Rot. Bonds2

About (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (PubChem CID 54672903) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
PubChem CID54672903
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESO[C@H]1[C@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2C[C@@H]1n1ccnc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-3-14(21-13)23-7-10-6-12(15(24)11(10)8-23)22-5-4-20-9-22/h1-5,9-12,15,24H,6-8H2/t10-,11+,12+,15+/m1/s1
InChIKeyXDMLRPVNPOJKOO-YXMPFFBPSA-N
XLogP2.36
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (CID 54672903) is (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is O[C@H]1[C@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2C[C@@H]1n1ccnc1.
What is the InChIKey of (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The InChIKey is XDMLRPVNPOJKOO-YXMPFFBPSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)13-2-1-3-14(21-13)23-7-10-6-12(15(24)11(10)8-23)22-5-4-20-9-22/h1-5,9-12,15,24H,6-8H2/t10-,11+,12+,15+/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol has a molecular weight of 338.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 54672903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).