[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C26H25F3N2O5S — CID 161177187

IUPAC[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Sc2ccc(C(F)(F)F)cn2)c2ccccc2)c1O
InChIInChI=1S/C26H25F3N2O5S/c1-15(13-19(32)22-23(33)20(35-3)11-12-30-22)25(34)36-16(2)24(17-7-5-4-6-8-17)37-21-10-9-18(14-31-21)26(27,28)29/h4-12,14-16,24,33H,13H2,1-3H3/t15-,16+,24?/m1/s1
InChIKeyURYVDMQEENJUKW-XETREBGKSA-N
MW534.56 g/mol
LogP5.88
Rot. Bonds10

About [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 161177187) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID161177187
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Name[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Sc2ccc(C(F)(F)F)cn2)c2ccccc2)c1O
InChIInChI=1S/C26H25F3N2O5S/c1-15(13-19(32)22-23(33)20(35-3)11-12-30-22)25(34)36-16(2)24(17-7-5-4-6-8-17)37-21-10-9-18(14-31-21)26(27,28)29/h4-12,14-16,24,33H,13H2,1-3H3/t15-,16+,24?/m1/s1
InChIKeyURYVDMQEENJUKW-XETREBGKSA-N
XLogP5.88
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 161177187) is [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(Sc2ccc(C(F)(F)F)cn2)c2ccccc2)c1O.
What is the InChIKey of [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is URYVDMQEENJUKW-XETREBGKSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c1-15(13-19(32)22-23(33)20(35-3)11-12-30-22)25(34)36-16(2)24(17-7-5-4-6-8-17)37-21-10-9-18(14-31-21)26(27,28)29/h4-12,14-16,24,33H,13H2,1-3H3/t15-,16+,24?/m1/s1.
What are the key properties of [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 534.56 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-phenyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 161177187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).