N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C27H22F3N3O3S — CID 134278445

IUPACN-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3scnc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H22F3N3O3S/c28-27(29,30)36-23-9-5-4-8-19(23)25(34)32-21-12-13-33(15-20(21)17-6-2-1-3-7-17)26(35)18-10-11-24-22(14-18)31-16-37-24/h1-11,14,16,20-21H,12-13,15H2,(H,32,34)/t20-,21-/m1/s1
InChIKeyGNGUMHQMSQTIFO-NHCUHLMSSA-N
MW525.55 g/mol
LogP5.62
Rot. Bonds5

About N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278445) has the molecular formula C27H22F3N3O3S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278445
Molecular FormulaC27H22F3N3O3S
Molecular Weight525.55 g/mol
Exact Mass525.13
IUPAC NameN-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccc3scnc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C27H22F3N3O3S/c28-27(29,30)36-23-9-5-4-8-19(23)25(34)32-21-12-13-33(15-20(21)17-6-2-1-3-7-17)26(35)18-10-11-24-22(14-18)31-16-37-24/h1-11,14,16,20-21H,12-13,15H2,(H,32,34)/t20-,21-/m1/s1
InChIKeyGNGUMHQMSQTIFO-NHCUHLMSSA-N
XLogP5.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278445) is N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is O=C(N[C@@H]1CCN(C(=O)c2ccc3scnc3c2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is GNGUMHQMSQTIFO-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H22F3N3O3S/c28-27(29,30)36-23-9-5-4-8-19(23)25(34)32-21-12-13-33(15-20(21)17-6-2-1-3-7-17)26(35)18-10-11-24-22(14-18)31-16-37-24/h1-11,14,16,20-21H,12-13,15H2,(H,32,34)/t20-,21-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 525.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzothiazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).