(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

C22H20F3N3OS — CID 10274365

IUPAC(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccccc3)cn2)cc1F
InChIInChI=1S/C22H20F3N3OS/c23-19-8-21(25)20(24)6-15(19)12-29-13-17-7-18(30)11-28(17)22-26-9-16(10-27-22)14-4-2-1-3-5-14/h1-6,8-10,17-18,30H,7,11-13H2/t17-,18+/m0/s1
InChIKeyXRXDLCUAVFZZIZ-ZWKOTPCHSA-N
MW431.48 g/mol
LogP4.65
Rot. Bonds6

About (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 10274365) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID10274365
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESFc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccccc3)cn2)cc1F
InChIInChI=1S/C22H20F3N3OS/c23-19-8-21(25)20(24)6-15(19)12-29-13-17-7-18(30)11-28(17)22-26-9-16(10-27-22)14-4-2-1-3-5-14/h1-6,8-10,17-18,30H,7,11-13H2/t17-,18+/m0/s1
InChIKeyXRXDLCUAVFZZIZ-ZWKOTPCHSA-N
XLogP4.65
TPSA38.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (CID 10274365) is (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is Fc1cc(F)c(COC[C@@H]2C[C@@H](S)CN2c2ncc(-c3ccccc3)cn2)cc1F.
What is the InChIKey of (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is XRXDLCUAVFZZIZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c23-19-8-21(25)20(24)6-15(19)12-29-13-17-7-18(30)11-28(17)22-26-9-16(10-27-22)14-4-2-1-3-5-14/h1-6,8-10,17-18,30H,7,11-13H2/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
(3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 431.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(5-phenylpyrimidin-2-yl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 10274365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).