1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C20H17F4N3OS — CID 90610037

IUPAC1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H17F4N3OS/c21-15-8-7-13(10-14(15)20(22,23)24)25-18(28)12-4-3-9-27(11-12)19-26-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H,25,28)
InChIKeyUUVMJTQYAPKUNP-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.31
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 90610037) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID90610037
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H17F4N3OS/c21-15-8-7-13(10-14(15)20(22,23)24)25-18(28)12-4-3-9-27(11-12)19-26-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H,25,28)
InChIKeyUUVMJTQYAPKUNP-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1,3-benzothiazol-2-yl)-N-[3-(cyclopropanecarbonylamino)phenyl]piperidine-3-carboxamide
CID 51950778
1-(1,3-benzothiazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-3-carboxamide
CID 90609916
N-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610246
N-(3,4-difluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611763
(3R)-N-(4-amino-3,5-dichlorophenyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 97018001
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90610219
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604491
1-(1,3-benzothiazol-2-yl)-N-[4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 42961937
methyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]amino]benzoate
CID 90610013
1-(1,3-benzothiazol-2-yl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90604056
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519241
1-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 90610044

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 90610037) is 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is UUVMJTQYAPKUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c21-15-8-7-13(10-14(15)20(22,23)24)25-18(28)12-4-3-9-27(11-12)19-26-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H,25,28).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 90610037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).