(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26ClFN4O3S — CID 26927434

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C23H26ClFN4O3S/c1-14(12-31-4)29-21(13-32-20-11-6-5-9-18(20)25)27-28-23(29)33-16(3)22(30)26-19-10-7-8-17(24)15(19)2/h5-11,14,16H,12-13H2,1-4H3,(H,26,30)/t14-,16-/m1/s1
InChIKeyWLESRRFGOVOVFL-GDBMZVCRSA-N
MW493.00 g/mol
LogP5.28
Rot. Bonds10

About (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 26927434) has the molecular formula C23H26ClFN4O3S and a molecular weight of 493.00 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID26927434
Molecular FormulaC23H26ClFN4O3S
Molecular Weight493.00 g/mol
Exact Mass492.14
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C23H26ClFN4O3S/c1-14(12-31-4)29-21(13-32-20-11-6-5-9-18(20)25)27-28-23(29)33-16(3)22(30)26-19-10-7-8-17(24)15(19)2/h5-11,14,16H,12-13H2,1-4H3,(H,26,30)/t14-,16-/m1/s1
InChIKeyWLESRRFGOVOVFL-GDBMZVCRSA-N
XLogP5.28
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7278206
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634224
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7634221
N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 7634217
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7278190
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014872
methyl 4-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42071901
N-cyclopropyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7634240
N-(4-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376377
N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418200
N-[4-(difluoromethoxy)phenyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41056661

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 26927434) is (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WLESRRFGOVOVFL-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S/c1-14(12-31-4)29-21(13-32-20-11-6-5-9-18(20)25)27-28-23(29)33-16(3)22(30)26-19-10-7-8-17(24)15(19)2/h5-11,14,16H,12-13H2,1-4H3,(H,26,30)/t14-,16-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 493.00 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 26927434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).