[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol

C22H20F3N3O2 — CID 156815098

IUPAC[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)20-8-9-21(27-26-20)30-18-10-11-28(13-18)19-7-6-16(12-17(19)14-29)15-4-2-1-3-5-15/h1-9,12,18,29H,10-11,13-14H2/t18-/m0/s1
InChIKeyOGDWJBMOUNVQAN-SFHVURJKSA-N
MW415.42 g/mol
LogP4.31
Rot. Bonds5

About [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol

[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol (PubChem CID 156815098) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol
PubChem CID156815098
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)20-8-9-21(27-26-20)30-18-10-11-28(13-18)19-7-6-16(12-17(19)14-29)15-4-2-1-3-5-15/h1-9,12,18,29H,10-11,13-14H2/t18-/m0/s1
InChIKeyOGDWJBMOUNVQAN-SFHVURJKSA-N
XLogP4.31
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11208399, Example 42
CID 155284612
N,N-dimethyl-4-[[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxymethyl]aniline
CID 76316498
(S)-(2''-(methoxymethyl)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156814308
1-(4-((S)-3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)ethane-1,2-diol
CID 156814494
(S)-(4''-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-2,3''-diyl)dimethanol
CID 156814609
(S)-(2''-ethoxy-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156814846
(S)-(4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156814929
(S)-(2''-methoxy-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156814952
1-(3''-(hydroxymethyl)-4''-((S)-3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-2-yl)ethanol
CID 156814958
(S)-(2''-(trifluoromethyl)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156815041
(S)-(2''-(trifluoromethoxy)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanol
CID 156815047
(S)-(4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3,4''-diyl)dimethanol
CID 156815238

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol (CID 156815098) is [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol is OCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)nn2)C1.
What is the InChIKey of [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol?
The InChIKey is OGDWJBMOUNVQAN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)20-8-9-21(27-26-20)30-18-10-11-28(13-18)19-7-6-16(12-17(19)14-29)15-4-2-1-3-5-15/h1-9,12,18,29H,10-11,13-14H2/t18-/m0/s1.
What are the key properties of [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol?
[5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol has a molecular weight of 415.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-2-[(3S)-3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156815098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).