4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one

C21H21F7N2O2 — CID 134491205

IUPAC4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCN1
InChIInChI=1S/C21H21F7N2O2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)18(32)30-8-7-29-17(31)10-30/h2,4,9,14-16H,1,3,5-8,10H2,(H,29,31)/t14-,15+,16+/m0/s1
InChIKeySSWMQHXDYRRDLR-ARFHVFGLSA-N
MW466.40 g/mol
LogP3.99
Rot. Bonds2

About 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one

4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one (PubChem CID 134491205) has the molecular formula C21H21F7N2O2 and a molecular weight of 466.40 g/mol. Its IUPAC name is 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one
PubChem CID134491205
Molecular FormulaC21H21F7N2O2
Molecular Weight466.40 g/mol
Exact Mass466.15
IUPAC Name4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCN1
InChIInChI=1S/C21H21F7N2O2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)18(32)30-8-7-29-17(31)10-30/h2,4,9,14-16H,1,3,5-8,10H2,(H,29,31)/t14-,15+,16+/m0/s1
InChIKeySSWMQHXDYRRDLR-ARFHVFGLSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one (CID 134491205) is 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one is O=C1CN(C(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCN1.
What is the InChIKey of 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one?
The InChIKey is SSWMQHXDYRRDLR-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H21F7N2O2/c22-19(20(23,24)25,21(26,27)28)12-2-4-13-11(9-12)1-3-15-14(13)5-6-16(15)18(32)30-8-7-29-17(31)10-30/h2,4,9,14-16H,1,3,5-8,10H2,(H,29,31)/t14-,15+,16+/m0/s1.
What are the key properties of 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one?
4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one has a molecular weight of 466.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 134491205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).