2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C22H21F4N5O2S — CID 46827025

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F4N5O2S/c1-14(19(32)27-17-7-5-15(6-8-17)22(24,25)26)34-21-29-28-20(30-9-11-33-12-10-30)31(21)18-4-2-3-16(23)13-18/h2-8,13-14H,9-12H2,1H3,(H,27,32)
InChIKeyGBPBQFBAJKLVNZ-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.38
Rot. Bonds6

About 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 46827025) has the molecular formula C22H21F4N5O2S and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID46827025
Molecular FormulaC22H21F4N5O2S
Molecular Weight495.50 g/mol
Exact Mass495.14
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F4N5O2S/c1-14(19(32)27-17-7-5-15(6-8-17)22(24,25)26)34-21-29-28-20(30-9-11-33-12-10-30)31(21)18-4-2-3-16(23)13-18/h2-8,13-14H,9-12H2,1H3,(H,27,32)
InChIKeyGBPBQFBAJKLVNZ-UHFFFAOYSA-N
XLogP4.38
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827019
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24500076
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
N-[4-(difluoromethoxy)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826031
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40794893
(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
CID 46826219
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60604436
(2R)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792536
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25351403

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 46827025) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is CC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GBPBQFBAJKLVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2S/c1-14(19(32)27-17-7-5-15(6-8-17)22(24,25)26)34-21-29-28-20(30-9-11-33-12-10-30)31(21)18-4-2-3-16(23)13-18/h2-8,13-14H,9-12H2,1H3,(H,27,32).
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 495.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46827025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).