(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

C15H19F3N2O4S — CID 9073638

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESC[C@](O)(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4S/c1-14(22,15(16,17)18)10-13(21)19-11-5-4-6-12(9-11)25(23,24)20-7-2-3-8-20/h4-6,9,22H,2-3,7-8,10H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyBGYPGWBVBWJZBU-AWEZNQCLSA-N
MW380.39 g/mol
LogP2.11
Rot. Bonds5

About (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide

(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 9073638) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID9073638
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESC[C@](O)(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4S/c1-14(22,15(16,17)18)10-13(21)19-11-5-4-6-12(9-11)25(23,24)20-7-2-3-8-20/h4-6,9,22H,2-3,7-8,10H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyBGYPGWBVBWJZBU-AWEZNQCLSA-N
XLogP2.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60651214
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2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
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N-(3-chloro-4-methylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083457
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 16553103
N-(3-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 42996600
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-(4-bromo-2-methylanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46797807
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 9073638) is (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is C[C@](O)(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is BGYPGWBVBWJZBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-14(22,15(16,17)18)10-13(21)19-11-5-4-6-12(9-11)25(23,24)20-7-2-3-8-20/h4-6,9,22H,2-3,7-8,10H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 380.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 9073638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).