(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

C18H22F3N3OS — CID 40518428

IUPAC(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n(CC(C)C)c1C
InChIInChI=1S/C18H22F3N3OS/c1-9(2)8-24-11(4)10(3)22-18(24)26-12(5)17(25)23-14-7-6-13(19)15(20)16(14)21/h6-7,9,12H,8H2,1-5H3,(H,23,25)/t12-/m1/s1
InChIKeyMRNWBOMUVKWLGK-GFCCVEGCSA-N
MW385.46 g/mol
LogP4.69
Rot. Bonds6

About (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 40518428) has the molecular formula C18H22F3N3OS and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID40518428
Molecular FormulaC18H22F3N3OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n(CC(C)C)c1C
InChIInChI=1S/C18H22F3N3OS/c1-9(2)8-24-11(4)10(3)22-18(24)26-12(5)17(25)23-14-7-6-13(19)15(20)16(14)21/h6-7,9,12H,8H2,1-5H3,(H,23,25)/t12-/m1/s1
InChIKeyMRNWBOMUVKWLGK-GFCCVEGCSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanamide
CID 51236469
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 46687583
4-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 46811640
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40552294
(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
(2R)-2-naphthalen-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7793139
2-quinolin-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 17431422
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7183336
(2R)-2-(2-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7761137
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide (CID 40518428) is (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is Cc1nc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)n(CC(C)C)c1C.
What is the InChIKey of (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is MRNWBOMUVKWLGK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22F3N3OS/c1-9(2)8-24-11(4)10(3)22-18(24)26-12(5)17(25)23-14-7-6-13(19)15(20)16(14)21/h6-7,9,12H,8H2,1-5H3,(H,23,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 385.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 40518428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).