1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone

C30H41ClF3N3O3 — CID 162573367

IUPAC1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone
SMILESCC[C@](O)(CC[C@@]1(COC)CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3nnc4cc(Cl)ccc43)CC[C@@H]21)C(F)(F)F
InChIInChI=1S/C30H41ClF3N3O3/c1-4-29(39,30(32,33)34)15-14-28(18-40-3)12-5-6-20-21-8-9-23(27(21,2)13-11-22(20)28)26(38)17-37-25-10-7-19(31)16-24(25)35-36-37/h7,10,16,20-23,39H,4-6,8-9,11-15,17-18H2,1-3H3/t20-,21-,22-,23+,27-,28+,29-/m0/s1
InChIKeyLBJBSFJEZBEGQA-MAHKQDMRSA-N
MW584.12 g/mol
LogP7.01
Rot. Bonds9

About 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone

1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone (PubChem CID 162573367) has the molecular formula C30H41ClF3N3O3 and a molecular weight of 584.12 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone
PubChem CID162573367
Molecular FormulaC30H41ClF3N3O3
Molecular Weight584.12 g/mol
Exact Mass583.28
IUPAC Name1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone
SMILESCC[C@](O)(CC[C@@]1(COC)CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3nnc4cc(Cl)ccc43)CC[C@@H]21)C(F)(F)F
InChIInChI=1S/C30H41ClF3N3O3/c1-4-29(39,30(32,33)34)15-14-28(18-40-3)12-5-6-20-21-8-9-23(27(21,2)13-11-22(20)28)26(38)17-37-25-10-7-19(31)16-24(25)35-36-37/h7,10,16,20-23,39H,4-6,8-9,11-15,17-18H2,1-3H3/t20-,21-,22-,23+,27-,28+,29-/m0/s1
InChIKeyLBJBSFJEZBEGQA-MAHKQDMRSA-N
XLogP7.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone (CID 162573367) is 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone is CC[C@](O)(CC[C@@]1(COC)CCC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(=O)Cn3nnc4cc(Cl)ccc43)CC[C@@H]21)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone?
The InChIKey is LBJBSFJEZBEGQA-MAHKQDMRSA-N. The full InChI is InChI=1S/C30H41ClF3N3O3/c1-4-29(39,30(32,33)34)15-14-28(18-40-3)12-5-6-20-21-8-9-23(27(21,2)13-11-22(20)28)26(38)17-37-25-10-7-19(31)16-24(25)35-36-37/h7,10,16,20-23,39H,4-6,8-9,11-15,17-18H2,1-3H3/t20-,21-,22-,23+,27-,28+,29-/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone?
1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone has a molecular weight of 584.12 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,6S,9aS,9bS)-6-[(3S)-3-hydroxy-3-(trifluoromethyl)pentyl]-6-(methoxymethyl)-3a-methyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-(5-chlorobenzotriazol-1-yl)ethanone is sourced from PubChem (CID 162573367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).