(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol

C21H23F3N2OS — CID 25400450

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
SMILESCc1cc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)c(C)n1C1CCCCC1
InChIInChI=1S/C21H23F3N2OS/c1-13-12-16(14(2)26(13)15-8-4-3-5-9-15)20(27,21(22,23)24)19-25-17-10-6-7-11-18(17)28-19/h6-7,10-12,15,27H,3-5,8-9H2,1-2H3/t20-/m0/s1
InChIKeyWJUPMOFCSCYZFZ-FQEVSTJZSA-N
MW408.49 g/mol
LogP6.02
Rot. Bonds3

About (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol

(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol (PubChem CID 25400450) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
PubChem CID25400450
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
SMILESCc1cc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)c(C)n1C1CCCCC1
InChIInChI=1S/C21H23F3N2OS/c1-13-12-16(14(2)26(13)15-8-4-3-5-9-15)20(27,21(22,23)24)19-25-17-10-6-7-11-18(17)28-19/h6-7,10-12,15,27H,3-5,8-9H2,1-2H3/t20-/m0/s1
InChIKeyWJUPMOFCSCYZFZ-FQEVSTJZSA-N
XLogP6.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 25444998
3-(1,3-benzothiazol-2-yl)-1-(4-cyclopentylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 112815526
1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17390826
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
CID 112810584
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
CID 17390822
(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
CID 41076702
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8652060
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
CID 25362945
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
5-amino-4-[(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-2-phenyl-1H-pyrazol-3-one
CID 40881548
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732883

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol (CID 25400450) is (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol is Cc1cc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)c(C)n1C1CCCCC1.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The InChIKey is WJUPMOFCSCYZFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c1-13-12-16(14(2)26(13)15-8-4-3-5-9-15)20(27,21(22,23)24)19-25-17-10-6-7-11-18(17)28-19/h6-7,10-12,15,27H,3-5,8-9H2,1-2H3/t20-/m0/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol?
(1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol has a molecular weight of 408.49 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 25400450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).