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

C24H20F6N2O2 — CID 156815041

IUPAC[5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20F6N2O2/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)21-7-5-15(11-16(21)14-33)19-3-1-2-4-20(19)24(28,29)30/h1-8,11-12,18,33H,9-10,13-14H2/t18-/m0/s1
InChIKeyHMYQSOLKJDNNBV-SFHVURJKSA-N
MW482.42 g/mol
LogP5.94
Rot. Bonds5

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

[5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 156815041) has the molecular formula C24H20F6N2O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID156815041
Molecular FormulaC24H20F6N2O2
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC Name[5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H20F6N2O2/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)21-7-5-15(11-16(21)14-33)19-3-1-2-4-20(19)24(28,29)30/h1-8,11-12,18,33H,9-10,13-14H2/t18-/m0/s1
InChIKeyHMYQSOLKJDNNBV-SFHVURJKSA-N
XLogP5.94
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (CID 156815041) is [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is OCc1cc(-c2ccccc2C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is HMYQSOLKJDNNBV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F6N2O2/c25-23(26,27)17-6-8-22(31-12-17)34-18-9-10-32(13-18)21-7-5-15(11-16(21)14-33)19-3-1-2-4-20(19)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-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
[5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 482.42 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(trifluoromethyl)phenyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156815041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).