(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone

C20H17F4N3OS — CID 133316892

IUPAC(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C20H17F4N3OS/c21-15-4-2-1-3-14(15)18(28)27-9-7-13(8-10-27)25-19-26-16-11-12(20(22,23)24)5-6-17(16)29-19/h1-6,11,13H,7-10H2,(H,25,26)
InChIKeyQUBNXVOXTZQGNN-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.17
Rot. Bonds3

About (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone

(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 133316892) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
PubChem CID133316892
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C20H17F4N3OS/c21-15-4-2-1-3-14(15)18(28)27-9-7-13(8-10-27)25-19-26-16-11-12(20(22,23)24)5-6-17(16)29-19/h1-6,11,13H,7-10H2,(H,25,26)
InChIKeyQUBNXVOXTZQGNN-UHFFFAOYSA-N
XLogP5.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 104576581
N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 140893601
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
(2-fluorophenyl)-[4-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methanone
CID 133442278
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 55702827
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 71939910
[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 89166717
2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
N-(3-methylsulfanylcyclopentyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 103704136
(2-fluorophenyl)-[4-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]methanone
CID 133283279
4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827414
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone (CID 133316892) is (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone is O=C(c1ccccc1F)N1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is QUBNXVOXTZQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c21-15-4-2-1-3-14(15)18(28)27-9-7-13(8-10-27)25-19-26-16-11-12(20(22,23)24)5-6-17(16)29-19/h1-6,11,13H,7-10H2,(H,25,26).
What are the key properties of (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone?
(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 423.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 133316892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).