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

C22H24F7NO2 — CID 134510883

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]1O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H24F7NO2/c23-20(21(24,25)26,22(27,28)29)12-5-7-13-11(10-12)4-6-15-14(13)8-9-16(15)19(32)30-17-2-1-3-18(17)31/h5,7,10,14-18,31H,1-4,6,8-9H2,(H,30,32)/t14-,15+,16+,17+,18+/m0/s1
InChIKeyTZEORMJYLOKKAJ-YYWYGQEZSA-N
MW467.43 g/mol
LogP5.06
Rot. Bonds3

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

(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134510883) has the molecular formula C22H24F7NO2 and a molecular weight of 467.43 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134510883
Molecular FormulaC22H24F7NO2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]1O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H24F7NO2/c23-20(21(24,25)26,22(27,28)29)12-5-7-13-11(10-12)4-6-15-14(13)8-9-16(15)19(32)30-17-2-1-3-18(17)31/h5,7,10,14-18,31H,1-4,6,8-9H2,(H,30,32)/t14-,15+,16+,17+,18+/m0/s1
InChIKeyTZEORMJYLOKKAJ-YYWYGQEZSA-N
XLogP5.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134510883) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(N[C@@H]1CCC[C@H]1O)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is TZEORMJYLOKKAJ-YYWYGQEZSA-N. The full InChI is InChI=1S/C22H24F7NO2/c23-20(21(24,25)26,22(27,28)29)12-5-7-13-11(10-12)4-6-15-14(13)8-9-16(15)19(32)30-17-2-1-3-18(17)31/h5,7,10,14-18,31H,1-4,6,8-9H2,(H,30,32)/t14-,15+,16+,17+,18+/m0/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134510883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).