[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C24H33F3N4O4 — CID 71768832

IUPAC[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C24H33F3N4O4/c1-33-18-15-34-11-5-17(18)28-16-13-20-23(14-16,6-12-35-20)22(32)31-9-7-30(8-10-31)21-4-2-3-19(29-21)24(25,26)27/h2-4,16-18,20,28H,5-15H2,1H3/t16-,17+,18-,20-,23-/m1/s1
InChIKeyPLXABLHXQUBMOV-PSBIQLRGSA-N
MW498.55 g/mol
LogP2.08
Rot. Bonds5

About [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 71768832) has the molecular formula C24H33F3N4O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID71768832
Molecular FormulaC24H33F3N4O4
Molecular Weight498.55 g/mol
Exact Mass498.25
IUPAC Name[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C24H33F3N4O4/c1-33-18-15-34-11-5-17(18)28-16-13-20-23(14-16,6-12-35-20)22(32)31-9-7-30(8-10-31)21-4-2-3-19(29-21)24(25,26)27/h2-4,16-18,20,28H,5-15H2,1H3/t16-,17+,18-,20-,23-/m1/s1
InChIKeyPLXABLHXQUBMOV-PSBIQLRGSA-N
XLogP2.08
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 71768832) is [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is PLXABLHXQUBMOV-PSBIQLRGSA-N. The full InChI is InChI=1S/C24H33F3N4O4/c1-33-18-15-34-11-5-17(18)28-16-13-20-23(14-16,6-12-35-20)22(32)31-9-7-30(8-10-31)21-4-2-3-19(29-21)24(25,26)27/h2-4,16-18,20,28H,5-15H2,1H3/t16-,17+,18-,20-,23-/m1/s1.
What are the key properties of [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.55 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71768832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).