(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol

C26H24F4N2O2 — CID 58980171

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H24F4N2O2/c1-25-14-17-15-31-32(20-10-8-19(27)9-11-20)23(17)13-18(25)5-3-7-22(25)24(33)16-4-2-6-21(12-16)34-26(28,29)30/h2,4,6,8-13,15,22,24,33H,3,5,7,14H2,1H3/t22-,24+,25+/m1/s1
InChIKeyZNLWDDKJCOQWTI-VJTSUQJLSA-N
MW472.48 g/mol
LogP6.39
Rot. Bonds4

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol (PubChem CID 58980171) has the molecular formula C26H24F4N2O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol
PubChem CID58980171
Molecular FormulaC26H24F4N2O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H24F4N2O2/c1-25-14-17-15-31-32(20-10-8-19(27)9-11-20)23(17)13-18(25)5-3-7-22(25)24(33)16-4-2-6-21(12-16)34-26(28,29)30/h2,4,6,8-13,15,22,24,33H,3,5,7,14H2,1H3/t22-,24+,25+/m1/s1
InChIKeyZNLWDDKJCOQWTI-VJTSUQJLSA-N
XLogP6.39
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol (CID 58980171) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol?
The InChIKey is ZNLWDDKJCOQWTI-VJTSUQJLSA-N. The full InChI is InChI=1S/C26H24F4N2O2/c1-25-14-17-15-31-32(20-10-8-19(27)9-11-20)23(17)13-18(25)5-3-7-22(25)24(33)16-4-2-6-21(12-16)34-26(28,29)30/h2,4,6,8-13,15,22,24,33H,3,5,7,14H2,1H3/t22-,24+,25+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol has a molecular weight of 472.48 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(trifluoromethoxy)phenyl]methanol is sourced from PubChem (CID 58980171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).