4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol

C21H22F3NO2 — CID 162583112

IUPAC4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol
SMILESOC[C@@H]1CC[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)14-4-8-19-18(10-14)17-9-12(11-26)1-7-16(17)20(25-19)13-2-5-15(27)6-3-13/h2-6,8,10,12,16-17,20,25-27H,1,7,9,11H2/t12-,16-,17+,20-/m1/s1
InChIKeyVNDXTBHSMWNNFD-IZZHEETASA-N
MW377.41 g/mol
LogP5.07
Rot. Bonds2

About 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol

4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol (PubChem CID 162583112) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol.

Molecular Properties

Compound Name4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol
PubChem CID162583112
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol
SMILESOC[C@@H]1CC[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)14-4-8-19-18(10-14)17-9-12(11-26)1-7-16(17)20(25-19)13-2-5-15(27)6-3-13/h2-6,8,10,12,16-17,20,25-27H,1,7,9,11H2/t12-,16-,17+,20-/m1/s1
InChIKeyVNDXTBHSMWNNFD-IZZHEETASA-N
XLogP5.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11325207
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11450574
4-((2R,4aS,5R,10bS)-2-((methylamino)methyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 46881584
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)-2-fluorophenol
CID 46882035
4-(3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinolin-4-yl)phenol
CID 2881805
3-(4-Hydroxy-phenyl)-1,2,3,4-tetrahydroquinolin-7-ol
CID 25027904
4-[(1R,2S,10R,11R,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]phenol
CID 168269898
4-[(1R,2S,10R,11R,12S)-5-(trifluoromethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]phenol
CID 168281851
4-[(1R,2S,10R,11R,12S)-4,6-difluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]phenol
CID 168293621
4-[(1R,2S,10R,11R,12S)-5-fluoro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]phenol
CID 168293622
4-(1,2,3,4-Tetrahydro-4-quinolyl)-phenol
CID 20371443
6-(3-Fluoro-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10271549

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol?
The IUPAC name of 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol (CID 162583112) is 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol.
What is the SMILES notation for 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol?
The canonical SMILES for 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol is OC[C@@H]1CC[C@@H]2[C@H](C1)c1cc(C(F)(F)F)ccc1N[C@@H]2c1ccc(O)cc1.
What is the InChIKey of 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol?
The InChIKey is VNDXTBHSMWNNFD-IZZHEETASA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)14-4-8-19-18(10-14)17-9-12(11-26)1-7-16(17)20(25-19)13-2-5-15(27)6-3-13/h2-6,8,10,12,16-17,20,25-27H,1,7,9,11H2/t12-,16-,17+,20-/m1/s1.
What are the key properties of 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol?
4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol has a molecular weight of 377.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,6aR,9R,10aS)-9-(hydroxymethyl)-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]phenol is sourced from PubChem (CID 162583112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).