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

C23H32F3N5O4 — CID 71768831

IUPAC[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C23H32F3N5O4/c1-33-17-14-34-10-3-16(17)28-15-12-19-22(13-15,4-11-35-19)20(32)30-6-8-31(9-7-30)21-27-5-2-18(29-21)23(24,25)26/h2,5,15-17,19,28H,3-4,6-14H2,1H3/t15-,16+,17-,19-,22-/m1/s1
InChIKeyKYIZQIPGHMGFDD-XQYWQHOKSA-N
MW499.53 g/mol
LogP1.48
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-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 71768831) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 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-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID71768831
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C23H32F3N5O4/c1-33-17-14-34-10-3-16(17)28-15-12-19-22(13-15,4-11-35-19)20(32)30-6-8-31(9-7-30)21-27-5-2-18(29-21)23(24,25)26/h2,5,15-17,19,28H,3-4,6-14H2,1H3/t15-,16+,17-,19-,22-/m1/s1
InChIKeyKYIZQIPGHMGFDD-XQYWQHOKSA-N
XLogP1.48
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 71768831) is [(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3nccc(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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is KYIZQIPGHMGFDD-XQYWQHOKSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-33-17-14-34-10-3-16(17)28-15-12-19-22(13-15,4-11-35-19)20(32)30-6-8-31(9-7-30)21-27-5-2-18(29-21)23(24,25)26/h2,5,15-17,19,28H,3-4,6-14H2,1H3/t15-,16+,17-,19-,22-/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-[4-(trifluoromethyl)pyrimidin-2-yl]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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71768831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).