1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol

C32H20F6N2O2 — CID 139435729

IUPAC1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol
SMILESOC1=C(c2c(O)c(-c3ccnc(C(F)(F)F)c3)cc3ccccc23)c2ccccc2C[C@H]1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N2O2/c33-31(34,35)25-15-19(9-11-39-25)23-13-17-5-1-3-7-21(17)27(29(23)41)28-22-8-4-2-6-18(22)14-24(30(28)42)20-10-12-40-26(16-20)32(36,37)38/h1-13,15-16,24,41-42H,14H2/t24-/m0/s1
InChIKeyFALPPSVODWDYFC-DEOSSOPVSA-N
MW578.51 g/mol
LogP8.70
Rot. Bonds3

About 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol

1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol (PubChem CID 139435729) has the molecular formula C32H20F6N2O2 and a molecular weight of 578.51 g/mol. Its IUPAC name is 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol
PubChem CID139435729
Molecular FormulaC32H20F6N2O2
Molecular Weight578.51 g/mol
Exact Mass578.14
IUPAC Name1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol
SMILESOC1=C(c2c(O)c(-c3ccnc(C(F)(F)F)c3)cc3ccccc23)c2ccccc2C[C@H]1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C32H20F6N2O2/c33-31(34,35)25-15-19(9-11-39-25)23-13-17-5-1-3-7-21(17)27(29(23)41)28-22-8-4-2-6-18(22)14-24(30(28)42)20-10-12-40-26(16-20)32(36,37)38/h1-13,15-16,24,41-42H,14H2/t24-/m0/s1
InChIKeyFALPPSVODWDYFC-DEOSSOPVSA-N
XLogP8.70
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol?
The IUPAC name of 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol (CID 139435729) is 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol?
The canonical SMILES for 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol is OC1=C(c2c(O)c(-c3ccnc(C(F)(F)F)c3)cc3ccccc23)c2ccccc2C[C@H]1c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol?
The InChIKey is FALPPSVODWDYFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H20F6N2O2/c33-31(34,35)25-15-19(9-11-39-25)23-13-17-5-1-3-7-21(17)27(29(23)41)28-22-8-4-2-6-18(22)14-24(30(28)42)20-10-12-40-26(16-20)32(36,37)38/h1-13,15-16,24,41-42H,14H2/t24-/m0/s1.
What are the key properties of 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol?
1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol has a molecular weight of 578.51 g/mol, XLogP of 8.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydronaphthalen-1-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]naphthalen-2-ol is sourced from PubChem (CID 139435729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).