(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide

C12H12F3N3O3S2 — CID 164640387

IUPAC(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide
SMILESCS(=O)(=O)c1ccsc1NC(=O)C[C@H](n1cccn1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O3S2/c1-23(20,21)8-3-6-22-11(8)17-10(19)7-9(12(13,14)15)18-5-2-4-16-18/h2-6,9H,7H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeySOEGMNVUDKVEBM-VIFPVBQESA-N
MW367.37 g/mol
LogP2.48
Rot. Bonds5

About (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide

(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide (PubChem CID 164640387) has the molecular formula C12H12F3N3O3S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide
PubChem CID164640387
Molecular FormulaC12H12F3N3O3S2
Molecular Weight367.37 g/mol
Exact Mass367.03
IUPAC Name(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide
SMILESCS(=O)(=O)c1ccsc1NC(=O)C[C@H](n1cccn1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O3S2/c1-23(20,21)8-3-6-22-11(8)17-10(19)7-9(12(13,14)15)18-5-2-4-16-18/h2-6,9H,7H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeySOEGMNVUDKVEBM-VIFPVBQESA-N
XLogP2.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide (CID 164640387) is (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide is CS(=O)(=O)c1ccsc1NC(=O)C[C@H](n1cccn1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide?
The InChIKey is SOEGMNVUDKVEBM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O3S2/c1-23(20,21)8-3-6-22-11(8)17-10(19)7-9(12(13,14)15)18-5-2-4-16-18/h2-6,9H,7H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide?
(3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide has a molecular weight of 367.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-N-(3-methylsulfonylthiophen-2-yl)-3-pyrazol-1-ylbutanamide is sourced from PubChem (CID 164640387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).