(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile

C22H34F3NO2 — CID 156542495

IUPAC(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile
SMILESCCC[C@H](OC(F)(F)F)[C@@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C#N)CC[C@@H]23)C1
InChIInChI=1S/C22H34F3NO2/c1-3-4-20(28-22(23,24)25)19(27)12-14-5-7-17-15(11-14)9-10-21(2)16(13-26)6-8-18(17)21/h14-20,27H,3-12H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21-/m1/s1
InChIKeyUMECOTYIXPOWSU-GFMBCCOKSA-N
MW401.51 g/mol
LogP5.82
Rot. Bonds6

About (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile

(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile (PubChem CID 156542495) has the molecular formula C22H34F3NO2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile.

Molecular Properties

Compound Name(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile
PubChem CID156542495
Molecular FormulaC22H34F3NO2
Molecular Weight401.51 g/mol
Exact Mass401.25
IUPAC Name(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile
SMILESCCC[C@H](OC(F)(F)F)[C@@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C#N)CC[C@@H]23)C1
InChIInChI=1S/C22H34F3NO2/c1-3-4-20(28-22(23,24)25)19(27)12-14-5-7-17-15(11-14)9-10-21(2)16(13-26)6-8-18(17)21/h14-20,27H,3-12H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21-/m1/s1
InChIKeyUMECOTYIXPOWSU-GFMBCCOKSA-N
XLogP5.82
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile?
The IUPAC name of (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile (CID 156542495) is (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile.
What is the SMILES notation for (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile?
The canonical SMILES for (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile is CCC[C@H](OC(F)(F)F)[C@@H](O)C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](C#N)CC[C@@H]23)C1.
What is the InChIKey of (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile?
The InChIKey is UMECOTYIXPOWSU-GFMBCCOKSA-N. The full InChI is InChI=1S/C22H34F3NO2/c1-3-4-20(28-22(23,24)25)19(27)12-14-5-7-17-15(11-14)9-10-21(2)16(13-26)6-8-18(17)21/h14-20,27H,3-12H2,1-2H3/t14-,15-,16-,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile?
(3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,7R,9aR,9bS)-7-[(2S,3S)-2-hydroxy-3-(trifluoromethoxy)hexyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile is sourced from PubChem (CID 156542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).