[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

C22H25F3N2O3 — CID 156814690

IUPAC[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(C2CCOCC2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)18-2-4-21(26-12-18)30-19-5-8-27(13-19)20-3-1-16(11-17(20)14-28)15-6-9-29-10-7-15/h1-4,11-12,15,19,28H,5-10,13-14H2/t19-/m0/s1
InChIKeyALPKYLXIKNUSRX-IBGZPJMESA-N
MW422.45 g/mol
LogP4.14
Rot. Bonds5

About [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 156814690) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID156814690
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(C2CCOCC2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)18-2-4-21(26-12-18)30-19-5-8-27(13-19)20-3-1-16(11-17(20)14-28)15-6-9-29-10-7-15/h1-4,11-12,15,19,28H,5-10,13-14H2/t19-/m0/s1
InChIKeyALPKYLXIKNUSRX-IBGZPJMESA-N
XLogP4.14
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (CID 156814690) is [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is OCc1cc(C2CCOCC2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is ALPKYLXIKNUSRX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)18-2-4-21(26-12-18)30-19-5-8-27(13-19)20-3-1-16(11-17(20)14-28)15-6-9-29-10-7-15/h1-4,11-12,15,19,28H,5-10,13-14H2/t19-/m0/s1.
What are the key properties of [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
[5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 422.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxan-4-yl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156814690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).