1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C26H35F3N2O2 — CID 155395328

IUPAC1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]23CC2(CC[C@H]2[C@@H]4CC[C@H](C(=O)Cn5cc(C(F)(F)F)cn5)[C@@]4(C)CC[C@@H]23)C1
InChIInChI=1S/C26H35F3N2O2/c1-22(33)9-10-25-15-24(25,14-22)8-5-17-18-3-4-20(23(18,2)7-6-19(17)25)21(32)13-31-12-16(11-30-31)26(27,28)29/h11-12,17-20,33H,3-10,13-15H2,1-2H3/t17-,18-,19-,20+,22+,23-,24?,25-/m0/s1
InChIKeyFQWJSBWCCFPOIP-IDPWONCUSA-N
MW464.57 g/mol
LogP5.63
Rot. Bonds3

About 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 155395328) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID155395328
Molecular FormulaC26H35F3N2O2
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC[C@@]1(O)CC[C@@]23CC2(CC[C@H]2[C@@H]4CC[C@H](C(=O)Cn5cc(C(F)(F)F)cn5)[C@@]4(C)CC[C@@H]23)C1
InChIInChI=1S/C26H35F3N2O2/c1-22(33)9-10-25-15-24(25,14-22)8-5-17-18-3-4-20(23(18,2)7-6-19(17)25)21(32)13-31-12-16(11-30-31)26(27,28)29/h11-12,17-20,33H,3-10,13-15H2,1-2H3/t17-,18-,19-,20+,22+,23-,24?,25-/m0/s1
InChIKeyFQWJSBWCCFPOIP-IDPWONCUSA-N
XLogP5.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 123942674
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
1-[2-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147515304
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[4-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 164996106
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130358651
1-[(3R,5R,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
2-[4-(azetidine-1-carbonyl)pyrazol-1-yl]-1-[(3R,5R,8S,9S,10R,13S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139403529
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86293134
1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
CID 139403528
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403444
1-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyrazole-4-carboxylic acid
CID 145065269

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 155395328) is 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is C[C@@]1(O)CC[C@@]23CC2(CC[C@H]2[C@@H]4CC[C@H](C(=O)Cn5cc(C(F)(F)F)cn5)[C@@]4(C)CC[C@@H]23)C1.
What is the InChIKey of 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is FQWJSBWCCFPOIP-IDPWONCUSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-22(33)9-10-25-15-24(25,14-22)8-5-17-18-3-4-20(23(18,2)7-6-19(17)25)21(32)13-31-12-16(11-30-31)26(27,28)29/h11-12,17-20,33H,3-10,13-15H2,1-2H3/t17-,18-,19-,20+,22+,23-,24?,25-/m0/s1.
What are the key properties of 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5S,6S,9S,10S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadecanyl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 155395328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).