(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

C22H21ClF2N4O3S — CID 27385871

IUPAC(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H21ClF2N4O3S/c1-13(20(30)26-16-7-3-5-9-18(16)32-21(24)25)33-22-28-27-19(29(22)14-10-11-14)12-31-17-8-4-2-6-15(17)23/h2-9,13-14,21H,10-12H2,1H3,(H,26,30)/t13-/m1/s1
InChIKeyRXSIOQASRICVHG-CYBMUJFWSA-N
MW494.95 g/mol
LogP5.57
Rot. Bonds10

About (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 27385871) has the molecular formula C22H21ClF2N4O3S and a molecular weight of 494.95 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID27385871
Molecular FormulaC22H21ClF2N4O3S
Molecular Weight494.95 g/mol
Exact Mass494.10
IUPAC Name(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H21ClF2N4O3S/c1-13(20(30)26-16-7-3-5-9-18(16)32-21(24)25)33-22-28-27-19(29(22)14-10-11-14)12-31-17-8-4-2-6-15(17)23/h2-9,13-14,21H,10-12H2,1H3,(H,26,30)/t13-/m1/s1
InChIKeyRXSIOQASRICVHG-CYBMUJFWSA-N
XLogP5.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2-acetylphenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41253186
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16511545
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7360273
(2S)-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942597
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4263029
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55420325
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132445
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41132443
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41096484
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 8889928
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8942639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 27385871) is (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is RXSIOQASRICVHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3S/c1-13(20(30)26-16-7-3-5-9-18(16)32-21(24)25)33-22-28-27-19(29(22)14-10-11-14)12-31-17-8-4-2-6-15(17)23/h2-9,13-14,21H,10-12H2,1H3,(H,26,30)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 494.95 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 27385871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).