(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol

C16H14F3N5O — CID 25132380

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C16H14F3N5O/c1-10(15-14(19)7-20-9-21-15)16(25,8-24-5-4-22-23-24)12-3-2-11(17)6-13(12)18/h2-7,9-10,25H,8H2,1H3/t10-,16+/m0/s1
InChIKeyDDDMLZABRFSWRF-MGPLVRAMSA-N
MW349.32 g/mol
LogP2.18
Rot. Bonds5

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol (PubChem CID 25132380) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol
PubChem CID25132380
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C16H14F3N5O/c1-10(15-14(19)7-20-9-21-15)16(25,8-24-5-4-22-23-24)12-3-2-11(17)6-13(12)18/h2-7,9-10,25H,8H2,1H3/t10-,16+/m0/s1
InChIKeyDDDMLZABRFSWRF-MGPLVRAMSA-N
XLogP2.18
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol (CID 25132380) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol is C[C@@H](c1ncncc1F)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol?
The InChIKey is DDDMLZABRFSWRF-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-10(15-14(19)7-20-9-21-15)16(25,8-24-5-4-22-23-24)12-3-2-11(17)6-13(12)18/h2-7,9-10,25H,8H2,1H3/t10-,16+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol has a molecular weight of 349.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(triazol-1-yl)butan-2-ol is sourced from PubChem (CID 25132380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).