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

C24H23F3N2O3 — CID 156814494

IUPAC1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol
SMILESOCC(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)18-7-9-23(28-13-18)32-19-10-11-29(14-19)21-8-6-17(12-20(21)22(31)15-30)16-4-2-1-3-5-16/h1-9,12-13,19,22,30-31H,10-11,14-15H2/t19-,22?/m0/s1
InChIKeyNVGHYTIVXZMXHP-YDNXMHBPSA-N
MW444.45 g/mol
LogP4.45
Rot. Bonds6

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

1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol (PubChem CID 156814494) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol
PubChem CID156814494
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol
SMILESOCC(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)18-7-9-23(28-13-18)32-19-10-11-29(14-19)21-8-6-17(12-20(21)22(31)15-30)16-4-2-1-3-5-16/h1-9,12-13,19,22,30-31H,10-11,14-15H2/t19-,22?/m0/s1
InChIKeyNVGHYTIVXZMXHP-YDNXMHBPSA-N
XLogP4.45
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol (CID 156814494) is 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol is OCC(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol?
The InChIKey is NVGHYTIVXZMXHP-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)18-7-9-23(28-13-18)32-19-10-11-29(14-19)21-8-6-17(12-20(21)22(31)15-30)16-4-2-1-3-5-16/h1-9,12-13,19,22,30-31H,10-11,14-15H2/t19-,22?/m0/s1.
What are the key properties of 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol?
1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol has a molecular weight of 444.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 156814494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).