2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

C23H22F4N4OS — CID 46435529

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F4N4OS/c1-13(2)19(21(32)28-18-10-6-4-8-16(18)23(25,26)27)33-22-30-29-20(31(22)14-11-12-14)15-7-3-5-9-17(15)24/h3-10,13-14,19H,11-12H2,1-2H3,(H,28,32)
InChIKeyVNWWGPDWCUXIJL-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.19
Rot. Bonds7

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 46435529) has the molecular formula C23H22F4N4OS and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID46435529
Molecular FormulaC23H22F4N4OS
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F4N4OS/c1-13(2)19(21(32)28-18-10-6-4-8-16(18)23(25,26)27)33-22-30-29-20(31(22)14-11-12-14)15-7-3-5-9-17(15)24/h3-10,13-14,19H,11-12H2,1-2H3,(H,28,32)
InChIKeyVNWWGPDWCUXIJL-UHFFFAOYSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide with MolForge

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Related Compounds

(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46480341
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46620814
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16506976
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16507042
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 46435529) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is CC(C)C(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is VNWWGPDWCUXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4OS/c1-13(2)19(21(32)28-18-10-6-4-8-16(18)23(25,26)27)33-22-30-29-20(31(22)14-11-12-14)15-7-3-5-9-17(15)24/h3-10,13-14,19H,11-12H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 478.52 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 46435529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).