3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

C19H16F4N2O2S — CID 112810450

IUPAC3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
SMILESCN(Cc1ccccc1F)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-25(11-12-6-2-3-7-13(12)20)16(26)10-18(27,19(21,22)23)17-24-14-8-4-5-9-15(14)28-17/h2-9,27H,10-11H2,1H3
InChIKeyPTYGZCZHAVEGNE-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.23
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (PubChem CID 112810450) has the molecular formula C19H16F4N2O2S and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
PubChem CID112810450
Molecular FormulaC19H16F4N2O2S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
SMILESCN(Cc1ccccc1F)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-25(11-12-6-2-3-7-13(12)20)16(26)10-18(27,19(21,22)23)17-24-14-8-4-5-9-15(14)28-17/h2-9,27H,10-11H2,1H3
InChIKeyPTYGZCZHAVEGNE-UHFFFAOYSA-N
XLogP4.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 112812233
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 112812237
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8693654
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methylphenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 112810640
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 112808962

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide (CID 112810450) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is CN(Cc1ccccc1F)C(=O)CC(O)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
The InChIKey is PTYGZCZHAVEGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2S/c1-25(11-12-6-2-3-7-13(12)20)16(26)10-18(27,19(21,22)23)17-24-14-8-4-5-9-15(14)28-17/h2-9,27H,10-11H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide?
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide has a molecular weight of 412.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide is sourced from PubChem (CID 112810450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).