[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

C24H20F6N2O3 — CID 156815047

IUPAC[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2OC(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20F6N2O3/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)20-7-5-15(11-16(20)14-33)19-3-1-2-4-21(19)35-24(28,29)30/h1-8,11-12,18,33H,9-10,13-14H2/t18-/m0/s1
InChIKeySYPLOVVHMBMVPF-SFHVURJKSA-N
MW498.42 g/mol
LogP5.82
Rot. Bonds6

About [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 156815047) has the molecular formula C24H20F6N2O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID156815047
Molecular FormulaC24H20F6N2O3
Molecular Weight498.42 g/mol
Exact Mass498.14
IUPAC Name[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2OC(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20F6N2O3/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)20-7-5-15(11-16(20)14-33)19-3-1-2-4-21(19)35-24(28,29)30/h1-8,11-12,18,33H,9-10,13-14H2/t18-/m0/s1
InChIKeySYPLOVVHMBMVPF-SFHVURJKSA-N
XLogP5.82
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (CID 156815047) is [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is OCc1cc(-c2ccccc2OC(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is SYPLOVVHMBMVPF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F6N2O3/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)20-7-5-15(11-16(20)14-33)19-3-1-2-4-21(19)35-24(28,29)30/h1-8,11-12,18,33H,9-10,13-14H2/t18-/m0/s1.
What are the key properties of [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
[5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 498.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(trifluoromethoxy)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156815047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).